ISDA: 9UIR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EPI

IUPAC Name: Laropiprant

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Cn2c3c(c4ccccc42)CCC3)cc1

InChI: InChI=1S/C18H17N/c1-2-7-14(8-3-1)13-19-17-11-5-4-9-15(17)16-10-6-12-18(16)19/h1-5,7-9,11H,6,10,12-13H2

InChI Key: XEKWLSVOPPZNCJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H19 Cl F N O4 S

Molecular weight: 435.896

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[(3~{R})-4-[(4-chlorophenyl)methyl]-7-fluoranyl-5-methylsulfonyl-2,3-dihydro-1~{H}-cyclopenta[b]indol-3-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H19ClFNO4S/c1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)/t13-/m1/s1
InChIKey	InChI	1.06	NXFFJDQHYLNEJK-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)c1cc(F)cc2c3CC[C@H](CC(O)=O)c3n(Cc4ccc(Cl)cc4)c12
SMILES	CACTVS	3.385	C[S](=O)(=O)c1cc(F)cc2c3CC[CH](CC(O)=O)c3n(Cc4ccc(Cl)cc4)c12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CS(=O)(=O)c1cc(cc2c1n(c3c2CC[C@@H]3CC(=O)O)Cc4ccc(cc4)Cl)F
SMILES	OpenEye OEToolkits	2.0.7	CS(=O)(=O)c1cc(cc2c1n(c3c2CCC3CC(=O)O)Cc4ccc(cc4)Cl)F