Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	63620
Common Name:	Methyl indole-3-carboxylate
Systematic Name:	methyl 1H-indole-3-carboxylate
RefMet Name:	Methyl indole-3-carboxylate
Synonyms:	3-carbomethoxyindole; 3-methoxycarbonylindole; indole-3-carboxylic acid methyl ester [PubChem Synonyms]
Exact Mass:	175.0633 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C10H9NO2
InChIKey:	QXAUTQFAWKKNLM-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Indolecarboxylic acids and derivatives [C0002013]
ClassyFire direct parent:	Indolecarboxylic acids and derivatives [C0002013]
SMILES:	COC(=O)c1c[nH]c2ccccc12
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	589098
CHEBI ID:	65019
MetaCyc ID:	CPDQT-423
EPA CompTox DB:	DTXCID70294414
Plant Metabolite Hub(Pmhub):	MS000109018

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y