ISDA: 9RTP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JJG

IUPAC Name: ~{N}-(3-chlorophenyl)-2-[3-[(2~{S})-1-ethanoylpyrrolidin-2-yl]-4-methyl-phenyl]ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cc1cccc([C@@H]2CCCN2)c1)Nc1ccccc1

InChI: InChI=1S/C18H20N2O/c21-18(20-16-8-2-1-3-9-16)13-14-6-4-7-15(12-14)17-10-5-11-19-17/h1-4,6-9,12,17,19H,5,10-11,13H2,(H,20,21)/t17-/m0/s1

InChI Key: SHBBYAOZIYQTEM-KRWDZBQOSA-N

Physiochemical Descriptor:

Formula: C21 H23 Cl N2 O2

Molecular weight: 370.873

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-(3-chlorophenyl)-2-[3-[(2~{S})-1-ethanoylpyrrolidin-2-yl]-4-methyl-phenyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H23ClN2O2/c1-14-8-9-16(11-19(14)20-7-4-10-24(20)15(2)25)12-21(26)23-18-6-3-5-17(22)13-18/h3,5-6,8-9,11,13,20H,4,7,10,12H2,1-2H3,(H,23,26)/t20-/m0/s1
InChIKey	InChI	1.06	GGQWKHMNIQWEEV-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N1CCC[C@H]1c2cc(CC(=O)Nc3cccc(Cl)c3)ccc2C
SMILES	CACTVS	3.385	CC(=O)N1CCC[CH]1c2cc(CC(=O)Nc3cccc(Cl)c3)ccc2C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1[C@@H]2CCCN2C(=O)C)CC(=O)Nc3cccc(c3)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1C2CCCN2C(=O)C)CC(=O)Nc3cccc(c3)Cl