ISDA: 7GW0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ACR

IUPAC Name: 5-[(2,5-dichloropyridin-4-yl)amino]-1,3-dihydro-2H-indol-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1Cc2cc(Nc3ccncc3)ccc2N1

InChI: InChI=1S/C13H11N3O/c17-13-8-9-7-11(1-2-12(9)16-13)15-10-3-5-14-6-4-10/h1-7H,8H2,(H,14,15)(H,16,17)

InChI Key: DZGWUPPFAVOZQC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H9 Cl2 N3 O

Molecular weight: 294.136

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	5-[(2,5-dichloropyridin-4-yl)amino]-1,3-dihydro-2H-indol-2-one
OpenEye OEToolkits	2.0.7	5-[[2,5-bis(chloranyl)pyridin-4-yl]amino]-1,3-dihydroindol-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(Nc2cc3CC(=O)Nc3cc2)c(Cl)cn1
InChI	InChI	1.06	InChI=1S/C13H9Cl2N3O/c14-9-6-16-12(15)5-11(9)17-8-1-2-10-7(3-8)4-13(19)18-10/h1-3,5-6H,4H2,(H,16,17)(H,18,19)
InChIKey	InChI	1.06	RHZXOSKCWDIAFP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cc(Nc2ccc3NC(=O)Cc3c2)c(Cl)cn1
SMILES	CACTVS	3.385	Clc1cc(Nc2ccc3NC(=O)Cc3c2)c(Cl)cn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Nc3cc(ncc3Cl)Cl)CC(=O)N2
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Nc3cc(ncc3Cl)Cl)CC(=O)N2