Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67494
Common Name:	SB 206553
Systematic Name:	1-methyl-N-(3-pyridyl)-6,7-dihydropyrrolo[2,3-f]indole-5-carboxamide
RefMet Name:	SB 206553
Synonyms:	SB-206553; Tocris-1661 [PubChem Synonyms]
Exact Mass:	292.1324 (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:	C17H16N4O
InChIKey:	QJQORSLQNXDVGE-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Pyrroloindoles [C0001733]
ClassyFire direct parent:	Pyrroloindoles [C0001733]
SMILES:	Cn1ccc2cc3c(CCN3C(=O)Nc3cccnc3)cc12
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5163
CHEBI ID:	8977
KEGG ID:	C11740
EPA CompTox DB:	DTXCID7023984
Plant Metabolite Hub(Pmhub):	MS000022542

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