Showing metabocard for 2,4-Dimethylindole (MMDBc0001085)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 18:42:57 UTC
Update Date2024-04-30 19:33:48 UTC
Metabolite IDMMDBc0001085
Metabolite Identification
Common Name2,4-Dimethylindole
Description2,4-Dimethyl-1H-indole is found in mushrooms. 2,4-Dimethyl-1H-indole is an alkaloid from fruit bodies of the unpalatable mushrooms Tricholoma sciodes and Tricholoma virgatum.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb047fdbe0>


  Mrv0541 05061306492D          

 11 12  0  0  0  0            999 V2000
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb047fdbe0>

HMDB0032967
     RDKit          3D
2,4-Dimethyl-1H-indole
 22 23  0  0  0  0  0  0  0  0999 V2000
    3.4091    0.5604    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    0.1365    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136    0.9744   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214    0.1650   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452    0.4992   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958    1.9078   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692   -0.5259   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0907   -1.8451   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -2.1400    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816   -1.1395    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201   -1.1226    0.2977 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.4869    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916    1.5407   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582   -0.1668   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896    2.0378   -0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592    2.6320   -0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058    2.0307    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170    2.0877   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5344   -0.3151   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8100   -2.6630   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097   -3.1595    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021   -1.9815    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  1  0
 10  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  6 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 11 22  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007fdb047fdbe0>


  Mrv0541 05061306492D          

 11 12  0  0  0  0            999 V2000
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0001085

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=CC2=C(C)C=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N/c1-7-4-3-5-10-9(7)6-8(2)11-10/h3-6,11H,1-2H3

> <INCHI_KEY>
YBUMNVFXMLIKDZ-UHFFFAOYSA-N

> <FORMULA>
C10H11N

> <MOLECULAR_WEIGHT>
145.201

> <EXACT_MASS>
145.089149357

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.20902210470223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dimethyl-1H-indole

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.7849905213333335

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.003424473019653

> <JCHEM_POLAR_SURFACE_AREA>
15.79

> <JCHEM_REFRACTIVITY>
47.33539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dimethyl-1H-indole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007fdb047fdbe0>

HMDB0032967
     RDKit          3D
2,4-Dimethyl-1H-indole
 22 23  0  0  0  0  0  0  0  0999 V2000
    3.4091    0.5604    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    0.1365    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136    0.9744   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214    0.1650   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452    0.4992   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958    1.9078   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692   -0.5259   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0907   -1.8451   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -2.1400    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816   -1.1395    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201   -1.1226    0.2977 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.4869    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916    1.5407   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582   -0.1668   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896    2.0378   -0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592    2.6320   -0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058    2.0307    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170    2.0877   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5344   -0.3151   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8100   -2.6630   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097   -3.1595    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021   -1.9815    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  1  0
 10  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  6 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 11 22  1  0
M  END
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PDB for #<Metabolite:0x00007fdb047fdbe0>

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3   10                                                       
CONECT    6    8    9                                                       
CONECT    7    1    4    9                                                  
CONECT    8    2    6   11                                                  
CONECT    9    6    7   10                                                  
CONECT   10    5    9   11                                                  
CONECT   11    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for #<Metabolite:0x00007fdb047fdbe0>

COMPND    HMDB0032967
HETATM    1  C1  UNL     1       3.409   0.560   0.314  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.980   0.136   0.203  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.914   0.974  -0.015  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.221   0.165  -0.048  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.545   0.499  -0.236  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.996   1.908  -0.451  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.469  -0.526  -0.221  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.091  -1.845  -0.024  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.768  -2.140   0.159  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.182  -1.140   0.149  1.00  0.00           C  
HETATM   11  N1  UNL     1       1.520  -1.123   0.298  1.00  0.00           N  
HETATM   12  H1  UNL     1       3.680   0.487   1.378  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.592   1.541  -0.115  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.058  -0.167  -0.249  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.890   2.038  -0.141  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.259   2.632  -0.101  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.906   2.031   0.182  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.317   2.088  -1.489  1.00  0.00           H  
HETATM   19  H8  UNL     1      -3.534  -0.315  -0.365  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.810  -2.663  -0.010  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.410  -3.160   0.318  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.102  -1.982   0.463  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4   15
CONECT    4    5    5   10
CONECT    5    6    7
CONECT    6   16   17   18
CONECT    7    8    8   19
CONECT    8    9   20
CONECT    9   10   10   21
CONECT   10   11
CONECT   11   22
END
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SMILES for #<Metabolite:0x00007fdb047fdbe0>

CC1=CC2=C(C)C=CC=C2N1
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INCHI for #<Metabolite:0x00007fdb047fdbe0>

InChI=1S/C10H11N/c1-7-4-3-5-10-9(7)6-8(2)11-10/h3-6,11H,1-2H3
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Synonyms
ValueSource
2,4-DimethylindoleHMDB
Molecular FormulaC10H11N
Average Mass145.201
Monoisotopic Mass145.089149357
IUPAC Name2,4-dimethyl-1H-indole
Traditional Name2,4-dimethyl-1H-indole
CAS Registry NumberNot Available
SMILES
CC1=CC2=C(C)C=CC=C2N1
InChI Identifier
InChI=1S/C10H11N/c1-7-4-3-5-10-9(7)6-8(2)11-10/h3-6,11H,1-2H3
InChI KeyYBUMNVFXMLIKDZ-UHFFFAOYSA-N