ISDA: 28NK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JZE

IUPAC Name: 3-[3-(3-aminophenyl)indol-1-yl]propanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2c[nH]c3ccccc23)cc1

InChI: InChI=1S/C14H11N/c1-2-6-11(7-3-1)13-10-15-14-9-5-4-8-12(13)14/h1-10,15H

InChI Key: XZNGTBLWFCRXKR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H16 N2 O2

Molecular weight: 280.321

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-[3-(3-aminophenyl)indol-1-yl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H16N2O2/c18-13-5-3-4-12(10-13)15-11-19(9-8-17(20)21)16-7-2-1-6-14(15)16/h1-7,10-11H,8-9,18H2,(H,20,21)
InChIKey	InChI	1.06	BCOWDEZNIYKYGU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1cccc(c1)c2cn(CCC(O)=O)c3ccccc23
SMILES	CACTVS	3.385	Nc1cccc(c1)c2cn(CCC(O)=O)c3ccccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(cn2CCC(=O)O)c3cccc(c3)N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(cn2CCC(=O)O)c3cccc(c3)N