ISDA: 6IIK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: IU1

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

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CN1CCCC1)c1ccn(-c2ccccc2)c1

InChI: InChI=1S/C16H18N2O/c19-16(13-17-9-4-5-10-17)14-8-11-18(12-14)15-6-2-1-3-7-15/h1-3,6-8,11-12H,4-5,9-10,13H2

InChI Key: YTHOEJQTRGRFBL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H21 F N2 O

Molecular weight: 300.371

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 6

Heavy Atoms: 22

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1c(n(c(c1)C)c2ccc(cc2)F)C)CN3CCCC3
InChI	InChI	1.03	InChI=1S/C18H21FN2O/c1-13-11-17(18(22)12-20-9-3-4-10-20)14(2)21(13)16-7-5-15(19)6-8-16/h5-8,11H,3-4,9-10,12H2,1-2H3
InChIKey	InChI	1.03	JUWDSDKJBMFLHE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(c(C)n1c2ccc(F)cc2)C(=O)CN3CCCC3
SMILES	CACTVS	3.385	Cc1cc(c(C)n1c2ccc(F)cc2)C(=O)CN3CCCC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(c(n1c2ccc(cc2)F)C)C(=O)CN3CCCC3
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(c(n1c2ccc(cc2)F)C)C(=O)CN3CCCC3

Chemical Database Mapping