3-[1-(5-fluoro-1,3-dimethyl-1H-indol-2-yl)-N-methylformamido]-N-methylbutanamide

• ChemBase ID: 514072
• Molecular Formular: C17H22FN3O2
• Molecular Mass: 319.3738832
• Monoisotopic Mass: 319.16960518
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)N(C(CC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CC(N(C(=O)c1c(C)c2c(n1C)ccc(c2)F)C)C
• InChI: InChI=1S/C17H22FN3O2/c1-10(8-15(22)19-3)20(4)17(23)16-11(2)13-9-12(18)6-7-14(13)21(16)5/h6-7,9-10H,8H2,1-5H3,(H,19,22)
• InChIKey: YUCWGRSXDXLGOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(5-fluoro-1,3-dimethyl-1H-indol-2-yl)-N-methylformamido]-N-methylbutanamide
• IUPAC Traditional name: 3-[1-(5-fluoro-1,3-dimethylindol-2-yl)-N-methylformamido]-N-methylbutanamide
• Synonyms: 5-fluoro-N,1,3-trimethyl-N-[1-methyl-3-(methylamino)-3-oxopropyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.514918
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7181052
• LogD (pH = 7.4): 1.7181053
• Log P: 1.7181053
• Molar Refractivity: 87.9698 cm^3
• Polarizability: 33.813164 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.37
• LOG S: -1.84
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 4