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

• ChemBase ID: 356767
• Molecular Formular: C21H22FN3O
• Molecular Mass: 351.4172832
• Monoisotopic Mass: 351.17469056
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)C1CNCC1)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(C1CNCC1)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C21H22FN3O/c1-13-17-10-14(11-24-21(26)15-8-9-23-12-15)6-7-19(17)25-20(13)16-4-2-3-5-18(16)22/h2-7,10,15,23,25H,8-9,11-12H2,1H3,(H,24,26)
• InChIKey: SIMIDHFXMKORBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0459385
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.17964101
• LogD (pH = 7.4): 0.1896171
• Log P: 3.0548894
• Molar Refractivity: 101.0096 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: 3.35
• LOG S: -4.62
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 4