ISDA: 9TH5

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JV8

IUPAC Name: 3-[3-(3-azanyl-2-cyano-6-fluoranyl-phenyl)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 F N3 O2

Molecular weight: 323.321

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-[3-(3-azanyl-2-cyano-6-fluoranyl-phenyl)indol-1-yl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H14FN3O2/c19-14-5-6-15(21)12(9-20)18(14)13-10-22(8-7-17(23)24)16-4-2-1-3-11(13)16/h1-6,10H,7-8,21H2,(H,23,24)
InChIKey	InChI	1.06	NNTRQADSMHGQCL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ccc(F)c(c2cn(CCC(O)=O)c3ccccc23)c1C#N
SMILES	CACTVS	3.385	Nc1ccc(F)c(c2cn(CCC(O)=O)c3ccccc23)c1C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(cn2CCC(=O)O)c3c(ccc(c3C#N)N)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(cn2CCC(=O)O)c3c(ccc(c3C#N)N)F