ISDA: 9I6Y

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I0V

IUPAC Name: 2-chloranyl-~{N}-[4-[3-[(phenylmethyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CNc2c(-c3ccccc3)nc3ccccn23)cc1

InChI: InChI=1S/C20H17N3/c1-3-9-16(10-4-1)15-21-20-19(17-11-5-2-6-12-17)22-18-13-7-8-14-23(18)20/h1-14,21H,15H2

InChI Key: NXQKFTRZNVHVFG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H19 Cl N4 O

Molecular weight: 390.865

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-chloranyl-~{N}-[4-[3-[(phenylmethyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H19ClN4O/c23-14-20(28)25-18-11-9-17(10-12-18)21-22(24-15-16-6-2-1-3-7-16)27-13-5-4-8-19(27)26-21/h1-13,24H,14-15H2,(H,25,28)
InChIKey	InChI	1.06	BYELKRKGODWMMQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	ClCC(=O)Nc1ccc(cc1)c2nc3ccccn3c2NCc4ccccc4
SMILES	CACTVS	3.385	ClCC(=O)Nc1ccc(cc1)c2nc3ccccn3c2NCc4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CNc2c(nc3n2cccc3)c4ccc(cc4)NC(=O)CCl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CNc2c(nc3n2cccc3)c4ccc(cc4)NC(=O)CCl