Molecule ID: 4282258

IUPAC Name: 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3,3-dimethylindol-2-one

Description: The molecule is a member of the class of oxindoles that is 1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-one in which the ethyl group has been substituted at position 2 by a 4-(p-fluorobenzoyl)piperidin-1-yl group. It is a potent and selective antagonist for the 5-hydroxytryptamine 1D (5-HT1D) receptor. It has a role as a serotonergic antagonist and a receptor modulator. It is a member of monofluorobenzenes, an aromatic ketone, a member of piperidines, a member of oxindoles and a tertiary amino compound. It is a conjugate base of a LY-310762(1+).

SMILES: CC1(C)C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc21

SELFIES: [C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][N][C][C][N][C][C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][N]

InChI: InChI=1S/C24H27FN2O2/c1-24(2)20-5-3-4-6-21(20)27(23(24)29)16-15-26-13-11-18(12-14-26)22(28)17-7-9-19(25)10-8-17/h3-10,18H,11-16H2,1-2H3

Molecular Properties:
- Polar Surface Area: 40.6 Ų
- LogP: 3.9