ISDA: 6S2K

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: KTQ

IUPAC Name: ~{N}-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-amine

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CCNc2c(-c3ccccc3)nc3ccccn23)cc1

InChI: InChI=1S/C21H19N3/c1-3-9-17(10-4-1)14-15-22-21-20(18-11-5-2-6-12-18)23-19-13-7-8-16-24(19)21/h1-13,16,22H,14-15H2

InChI Key: CJHWFLRYMIRVJW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H20 N4 O3

Molecular weight: 388.419

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 8

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H20N4O3/c1-29-19-11-5-16(6-12-19)13-14-23-22-21(24-20-4-2-3-15-25(20)22)17-7-9-18(10-8-17)26(27)28/h2-12,15,23H,13-14H2,1H3
InChIKey	InChI	1.03	YJYNKUFASFWVSL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(CCNc2n3ccccc3nc2c4ccc(cc4)[N+]([O-])=O)cc1
SMILES	CACTVS	3.385	COc1ccc(CCNc2n3ccccc3nc2c4ccc(cc4)[N+]([O-])=O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)CCNc2c(nc3n2cccc3)c4ccc(cc4)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)CCNc2c(nc3n2cccc3)c4ccc(cc4)[N+](=O)[O-]

Chemical Database Mapping

Database	Reference ID
PubChem	155294438