ISDA: 7HZO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BQ1

IUPAC Name: 7-chloro-4-methoxy-1H-indole-2,3-dione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1Nc2ccccc2C1=O

InChI: InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)

InChI Key: JXDYKVIHCLTXOP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H6 Cl N O3

Molecular weight: 211.602

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	7-chloro-4-methoxy-1H-indole-2,3-dione
OpenEye OEToolkits	3.1.0.0	7-chloranyl-4-methoxy-1~{H}-indole-2,3-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1ccc(OC)c2c1NC(=O)C2=O
InChI	InChI	1.06	InChI=1S/C9H6ClNO3/c1-14-5-3-2-4(10)7-6(5)8(12)9(13)11-7/h2-3H,1H3,(H,11,12,13)
InChIKey	InChI	1.06	DVVWQQZWRTXTMK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(Cl)c2NC(=O)C(=O)c12
SMILES	CACTVS	3.385	COc1ccc(Cl)c2NC(=O)C(=O)c12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COc1ccc(c2c1C(=O)C(=O)N2)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	COc1ccc(c2c1C(=O)C(=O)N2)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	288400
SureChEMBL	17541068