Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51787
Common Name:	1H-indol-3-amine
Systematic Name:	1H-indol-3-amine
Synonyms:	[PubChem Synonyms]
Exact Mass:	132.0687 (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:	C8H8N2
InChIKey:	TXQAZWIBPGKHOX-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Indoles [C0002497]
ClassyFire direct parent:	Indoles [C0002497]
SMILES:	c1ccc2c(c1)c(c[nH]2)N
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	230280
CHEBI ID:	28626
HMDB ID:	HMDB0244887
EPA CompTox DB:	DTXCID50233361
Plant Metabolite Hub(Pmhub):	MS000017356

Calculated physicochemical properties (?):

Heavy Atoms:	10
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	0
van der Waals Molecular volume:	111.88 Å3 molecule-1
Toplogical Polar Sufrace Area:	41.81 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	0
logP:	1.59
Molar Refractivity:	42.64
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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