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

• ChemBase ID: 413312
• Molecular Formular: C21H22FN3O2
• Molecular Mass: 367.4166832
• Monoisotopic Mass: 367.16960518
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)CCNC(=O)C)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F)CCNC(=O)C
• InChI: InChI=1S/C21H22FN3O2/c1-13-17-11-15(12-24-20(27)9-10-23-14(2)26)7-8-19(17)25-21(13)16-5-3-4-6-18(16)22/h3-8,11,25H,9-10,12H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: KSGIZMIUEBEMSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}propanamide
• IUPAC Traditional name: 3-acetamido-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}propanamide
• Synonyms: N~3~-acetyl-N~1~-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.953623
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.3717022
• LogD (pH = 7.4): 2.3717022
• Log P: 2.3717022
• Molar Refractivity: 102.8359 cm^3
• Polarizability: 41.352386 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.94
• LOG S: -5.02
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 6