ISDA: 6IIM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A8L

IUPAC Name: 1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-hydroxypiperidin-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 O2

Molecular weight: 346.851

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 24

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(ccc(c1)n3c(C)cc(C(=O)CN2CCC(CC2)O)c3C)Cl
InChI	InChI	1.03	InChI=1S/C19H23ClN2O2/c1-13-11-18(19(24)12-21-9-7-17(23)8-10-21)14(2)22(13)16-5-3-15(20)4-6-16/h3-6,11,17,23H,7-10,12H2,1-2H3
InChIKey	InChI	1.03	ORYIJHQLVLSPRM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(c(C)n1c2ccc(Cl)cc2)C(=O)CN3CCC(O)CC3
SMILES	CACTVS	3.385	Cc1cc(c(C)n1c2ccc(Cl)cc2)C(=O)CN3CCC(O)CC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(c(n1c2ccc(cc2)Cl)C)C(=O)CN3CCC(CC3)O
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(c(n1c2ccc(cc2)Cl)C)C(=O)CN3CCC(CC3)O

Chemical Database Mapping

Database	Reference ID
PubChem	34134404
ZINC	ZINC000026858666