N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-5-oxopyrrolidine-2-carboxamide

• ChemBase ID: 743324
• Molecular Formular: C21H20FN3O2
• Molecular Mass: 365.4008032
• Monoisotopic Mass: 365.15395512
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)C1NC(=O)CC1)cc2)c1c(F)cccc1
• Canonical SMILES: O=C1CCC(N1)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C21H20FN3O2/c1-12-15-10-13(11-23-21(27)18-8-9-19(26)24-18)6-7-17(15)25-20(12)14-4-2-3-5-16(14)22/h2-7,10,18,25H,8-9,11H2,1H3,(H,23,27)(H,24,26)
• InChIKey: RTJXDCWKCPRKBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-5-oxopyrrolidine-2-carboxamide
• IUPAC Traditional name: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-5-oxopyrrolidine-2-carboxamide
• Synonyms: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-5-oxoprolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.750026
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.5736485
• LogD (pH = 7.4): 2.5736315
• Log P: 2.5736487
• Molar Refractivity: 100.7771 cm^3
• Polarizability: 40.619514 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.67
• LOG S: -3.97
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4