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

• ChemBase ID: 474659
• Molecular Formular: C22H26FN3O
• Molecular Mass: 367.4597432
• Monoisotopic Mass: 367.20599069
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)CCCN(C)C)cc2)c1c(F)cccc1
• Canonical SMILES: CN(CCCC(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F)C
• InChI: InChI=1S/C22H26FN3O/c1-15-18-13-16(14-24-21(27)9-6-12-26(2)3)10-11-20(18)25-22(15)17-7-4-5-8-19(17)23/h4-5,7-8,10-11,13,25H,6,9,12,14H2,1-3H3,(H,24,27)
• InChIKey: VPZCFQFPYSXTMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}butanamide
• IUPAC Traditional name: 4-(dimethylamino)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}butanamide
• Synonyms: 4-(dimethylamino)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.188295
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.24391325
• LogD (pH = 7.4): 1.4294271
• Log P: 3.657145
• Molar Refractivity: 108.2164 cm^3
• Polarizability: 43.557777 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.91
• LOG S: -5.22
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 7