Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 09:57:34 UTC
Update Date2022-08-31 06:46:12 UTC
Metabolite IDMMDBc0019955
Metabolite Identification
Common NameChromoazepinone A
Description4-(1H-indol-3-yl)-5-oxo-3H,4H,5H,6H-azepino[4,5-b]indole-2-carboxylic acid belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). 4-(1H-indol-3-yl)-5-oxo-3H,4H,5H,6H-azepino[4,5-b]indole-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Synonyms
ValueSource
4-(1H-indol-3-yl)-5-oxo-3H,4H,5H,6H-Azepino[4,5-b]indole-2-carboxylateGenerator
Molecular FormulaC21H15N3O3
Average Mass357.369
Monoisotopic Mass357.111341355
IUPAC Name4-(1H-indol-3-yl)-5-oxo-3H,4H,5H,6H-azepino[4,5-b]indole-2-carboxylic acid
Traditional Name4-(1H-indol-3-yl)-5-oxo-3H,4H,6H-azepino[4,5-b]indole-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC2=C(NC3=CC=CC=C23)C(=O)C(N1)C1=CNC2=CC=CC=C12
InChI Identifier
InChI=1S/C21H15N3O3/c25-20-18-13(11-5-2-4-8-16(11)23-18)9-17(21(26)27)24-19(20)14-10-22-15-7-3-1-6-12(14)15/h1-10,19,22-24H,(H,26,27)
InChI KeyWAYCTJIOHZZDEI-UHFFFAOYSA-N