ISDA: 9TNH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JW5

IUPAC Name: 3-[1-(3-azanyl-2-cyano-phenyl)indol-3-yl]propanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-n2ccc3ccccc32)cc1

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

InChI Key: YBFCBQMICVOSRW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H15 N3 O2

Molecular weight: 305.331

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 23

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H15N3O2/c19-10-14-15(20)5-3-7-17(14)21-11-12(8-9-18(22)23)13-4-1-2-6-16(13)21/h1-7,11H,8-9,20H2,(H,22,23)
InChIKey	InChI	1.06	DBWYSZSZQDLMLQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1cccc(n2cc(CCC(O)=O)c3ccccc23)c1C#N
SMILES	CACTVS	3.385	Nc1cccc(n2cc(CCC(O)=O)c3ccccc23)c1C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(cn2c3cccc(c3C#N)N)CCC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(cn2c3cccc(c3C#N)N)CCC(=O)O