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

• ChemBase ID: 420014
• Molecular Formular: C20H21FN2O2
• Molecular Mass: 340.3913432
• Monoisotopic Mass: 340.15870614
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)C(O)CC)cc2)c1c(F)cccc1
• Canonical SMILES: CCC(C(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F)O
• InChI: InChI=1S/C20H21FN2O2/c1-3-18(24)20(25)22-11-13-8-9-17-15(10-13)12(2)19(23-17)14-6-4-5-7-16(14)21/h4-10,18,23-24H,3,11H2,1-2H3,(H,22,25)
• InChIKey: XIIVRPOUXHFDEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.108763
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.5140111
• LogD (pH = 7.4): 3.5140104
• Log P: 3.5140111
• Molar Refractivity: 96.0531 cm^3
• Polarizability: 38.93133 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 4.23
• LOG S: -5.29
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5