1-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-3,3-dimethyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 128145
• Molecular Formular: C24H27FN2O2
• Molecular Mass: 394.4817832
• Monoisotopic Mass: 394.20565633
• SMILES: c1cc(F)ccc1C(=O)C1CCN(CC1)CCN1C(=O)C(C)(C)c2c1cccc2
• Canonical SMILES: Fc1ccc(cc1)C(=O)C1CCN(CC1)CCN1c2ccccc2C(C1=O)(C)C
• 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
• InChIKey: KDXISMANFPJVJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-3,3-dimethyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 1-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-3,3-dimethylindol-2-one
• Synonyms: LY-310,762

Database IDs

• PubChem SID: 162222459
• PubChem CID: 4282258
• Wikipedia Title: LY-310,762

CALCULATED PROPERTIES

• Acid pKa: 16.566053
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2854033
• LogD (pH = 7.4): 3.7963812
• Log P: 4.023813
• Molar Refractivity: 112.2108 cm^3
• Polarizability: 42.982872 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true