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

• ChemBase ID: 497434
• Molecular Formular: C21H22FN3O
• Molecular Mass: 351.4172832
• Monoisotopic Mass: 351.17469056
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)C1NCCC1)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(C1CCCN1)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C21H22FN3O/c1-13-16-11-14(12-24-21(26)19-7-4-10-23-19)8-9-18(16)25-20(13)15-5-2-3-6-17(15)22/h2-3,5-6,8-9,11,19,23,25H,4,7,10,12H2,1H3,(H,24,26)
• InChIKey: AFFIVWPUAZADNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.865116
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.16004851
• LogD (pH = 7.4): 1.0172148
• Log P: 3.366177
• Molar Refractivity: 100.7536 cm^3
• Polarizability: 40.972466 Å^3
• Polar Surface Area: 56.92 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: 3.31
• LOG S: -4.59
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 4