ISDA: 7G89

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: ZT7

IUPAC Name: 1-(5-amino-2H-isoindol-2-yl)ethan-1-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c[nH]cc2c1

InChI: InChI=1S/C8H7N/c1-2-4-8-6-9-5-7(8)3-1/h1-6,9H

InChI Key: VHMICKWLTGFITH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H10 N2 O

Molecular weight: 174.199

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	1-(5-amino-2H-isoindol-2-yl)ethan-1-one
OpenEye OEToolkits	2.0.7	1-(5-azanylisoindol-2-yl)ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(=O)n1cc2ccc(N)cc2c1
InChI	InChI	1.06	InChI=1S/C10H10N2O/c1-7(13)12-5-8-2-3-10(11)4-9(8)6-12/h2-6H,11H2,1H3
InChIKey	InChI	1.06	QUEOWOVPZRUSRH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)n1cc2ccc(N)cc2c1
SMILES	CACTVS	3.385	CC(=O)n1cc2ccc(N)cc2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)n1cc2ccc(cc2c1)N
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)n1cc2ccc(cc2c1)N

Chemical Database Mapping

Database	Reference ID
PubChem	168376961