ISDA: 6IIL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A8F

IUPAC Name: 1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(piperidin-1-yl)ethan-1-one

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CN1CCCCC1)c1ccn(-c2ccccc2)c1

InChI: InChI=1S/C17H20N2O/c20-17(14-18-10-5-2-6-11-18)15-9-12-19(13-15)16-7-3-1-4-8-16/h1,3-4,7-9,12-13H,2,5-6,10-11,14H2

InChI Key: XMTBGZVLSWRSNS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H23 Cl N2 O

Molecular weight: 330.852

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 6

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(piperidin-1-yl)ethan-1-one
OpenEye OEToolkits	2.0.6	1-[1-(4-chlorophenyl)-2,5-dimethyl-pyrrol-3-yl]-2-piperidin-1-yl-ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1c(n(c(c1)C)c2ccc(cc2)Cl)C)CN3CCCCC3
InChI	InChI	1.03	InChI=1S/C19H23ClN2O/c1-14-12-18(19(23)13-21-10-4-3-5-11-21)15(2)22(14)17-8-6-16(20)7-9-17/h6-9,12H,3-5,10-11,13H2,1-2H3
InChIKey	InChI	1.03	VXQIPRWKLACSKZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(c(C)n1c2ccc(Cl)cc2)C(=O)CN3CCCCC3
SMILES	CACTVS	3.385	Cc1cc(c(C)n1c2ccc(Cl)cc2)C(=O)CN3CCCCC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(c(n1c2ccc(cc2)Cl)C)C(=O)CN3CCCCC3
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(c(n1c2ccc(cc2)Cl)C)C(=O)CN3CCCCC3

Chemical Database Mapping