3-{[(5-fluoro-3-methyl-1H-indol-2-yl)methyl](methyl)amino}-N-methylbutanamide

• ChemBase ID: 589947
• Molecular Formular: C16H22FN3O
• Molecular Mass: 291.3637832
• Monoisotopic Mass: 291.17469056
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN(C(CC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CC(N(Cc1[nH]c2c(c1C)cc(cc2)F)C)C
• InChI: InChI=1S/C16H22FN3O/c1-10(7-16(21)18-3)20(4)9-15-11(2)13-8-12(17)5-6-14(13)19-15/h5-6,8,10,19H,7,9H2,1-4H3,(H,18,21)
• InChIKey: DPGFSQIOUTUOBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.74429
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1061491
• LogD (pH = 7.4): 0.4425648
• Log P: 2.1378336
• Molar Refractivity: 82.744 cm^3
• Polarizability: 32.56474 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.99
• LOG S: -3.02
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5