ISDA: 13TV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C1J

IUPAC Name: (2,3-dihydro-1H-indol-1-yl)(pyridin-3-yl)methanone

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1cccnc1)N1CCc2ccccc21

InChI: InChI=1S/C14H12N2O/c17-14(12-5-3-8-15-10-12)16-9-7-11-4-1-2-6-13(11)16/h1-6,8,10H,7,9H2

InChI Key: YYKDBWANSKSVMO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H12 N2 O

Molecular weight: 224.258

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 1

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2,3-dihydro-1H-indol-1-yl)(pyridin-3-yl)methanone
OpenEye OEToolkits	3.1.0.0	2,3-dihydroindol-1-yl(pyridin-3-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(c1cccnc1)N1CCc2ccccc21
InChI	InChI	1.06	InChI=1S/C14H12N2O/c17-14(12-5-3-8-15-10-12)16-9-7-11-4-1-2-6-13(11)16/h1-6,8,10H,7,9H2
InChIKey	InChI	1.06	YYKDBWANSKSVMO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(N1CCc2ccccc12)c3cccnc3
SMILES	CACTVS	3.385	O=C(N1CCc2ccccc12)c3cccnc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)CCN2C(=O)c3cccnc3
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)CCN2C(=O)c3cccnc3

Chemical Database Mapping