2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]acetamide

• ChemBase ID: 396328
• Molecular Formular: C18H15F4N3O
• Molecular Mass: 365.3248128
• Monoisotopic Mass: 365.115125
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NC(C(F)(F)F)c1cnccc1)C
• Canonical SMILES: O=C(NC(C(F)(F)F)c1cccnc1)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C18H15F4N3O/c1-10-13(12-5-2-6-14(19)16(12)24-10)8-15(26)25-17(18(20,21)22)11-4-3-7-23-9-11/h2-7,9,17,24H,8H2,1H3,(H,25,26)
• InChIKey: NHSKTWNGXICQMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]acetamide
• Synonyms: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.856709
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.929157
• LogD (pH = 7.4): 2.9763534
• Log P: 2.9904168
• Molar Refractivity: 88.1131 cm^3
• Polarizability: 33.466885 Å^3
• Polar Surface Area: 57.78 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: 2.57
• LOG S: -2.76
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5