ISDA: 9TNI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JW4

IUPAC Name: 3-[3-(2-cyanophenyl)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: C18 H14 N2 O2

Molecular weight: 290.316

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-[3-(2-cyanophenyl)indol-1-yl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H14N2O2/c19-11-13-5-1-2-6-14(13)16-12-20(10-9-18(21)22)17-8-4-3-7-15(16)17/h1-8,12H,9-10H2,(H,21,22)
InChIKey	InChI	1.06	RFQUWBNJURUFSV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)CCn1cc(c2ccccc2C#N)c3ccccc13
SMILES	CACTVS	3.385	OC(=O)CCn1cc(c2ccccc2C#N)c3ccccc13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)C#N)c2cn(c3c2cccc3)CCC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)C#N)c2cn(c3c2cccc3)CCC(=O)O