ISDA: 9T6F

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JT5

IUPAC Name: 3-[3-(3-azanyl-2-cyano-5-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-5-fluoranyl-phenyl)indol-1-yl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H14FN3O2/c19-11-7-13(14(9-20)16(21)8-11)15-10-22(6-5-18(23)24)17-4-2-1-3-12(15)17/h1-4,7-8,10H,5-6,21H2,(H,23,24)
InChIKey	InChI	1.06	OTYWQZXDFBTZBT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1cc(F)cc(c2cn(CCC(O)=O)c3ccccc23)c1C#N
SMILES	CACTVS	3.385	Nc1cc(F)cc(c2cn(CCC(O)=O)c3ccccc23)c1C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(cn2CCC(=O)O)c3cc(cc(c3C#N)N)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(cn2CCC(=O)O)c3cc(cc(c3C#N)N)F