ISDA: 9NEJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BXW

IUPAC Name: (2P)-2-(2-methoxyphenyl)-N-(3-methoxyphenyl)-1-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Nc2nccc3[nH]c(-c4ccccc4)cc23)cc1

InChI: InChI=1S/C19H15N3/c1-3-7-14(8-4-1)18-13-16-17(22-18)11-12-20-19(16)21-15-9-5-2-6-10-15/h1-13,22H,(H,20,21)

InChI Key: AMXPYKLAJKWNHI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H21 N3 O2

Molecular weight: 359.421

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 8

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2P)-2-(2-methoxyphenyl)-N-(3-methoxyphenyl)-1-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine
OpenEye OEToolkits	3.1.0.0	2-(2-methoxyphenyl)-~{N}-(3-methoxyphenyl)-1-methyl-pyrrolo[3,2-c]pyridin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	COc1cccc(c1)Nc1nccc2c1cc(c1ccccc1OC)n2C
InChI	InChI	1.06	InChI=1S/C22H21N3O2/c1-25-19-11-12-23-22(24-15-7-6-8-16(13-15)26-2)18(19)14-20(25)17-9-4-5-10-21(17)27-3/h4-14H,1-3H3,(H,23,24)
InChIKey	InChI	1.06	UQASDSGYXMMHAO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cccc(Nc2nccc3n(C)c(cc23)c4ccccc4OC)c1
SMILES	CACTVS	3.385	COc1cccc(Nc2nccc3n(C)c(cc23)c4ccccc4OC)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cn1c2ccnc(c2cc1c3ccccc3OC)Nc4cccc(c4)OC
SMILES	OpenEye OEToolkits	3.1.0.0	Cn1c2ccnc(c2cc1c3ccccc3OC)Nc4cccc(c4)OC

Chemical Database Mapping

Database	Reference ID
PubChem	71728495