N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4,4,4-trifluorobutanamide

• ChemBase ID: 606415
• Molecular Formular: C16H19F3N2O
• Molecular Mass: 312.3300696
• Monoisotopic Mass: 312.1449479
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)CCC(F)(F)F)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)CCC(F)(F)F
• InChI: InChI=1S/C16H19F3N2O/c1-3-13-10(2)12-8-11(4-5-14(12)21-13)9-20-15(22)6-7-16(17,18)19/h4-5,8,21H,3,6-7,9H2,1-2H3,(H,20,22)
• InChIKey: SDVKMTNQVICRFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4,4,4-trifluorobutanamide
• IUPAC Traditional name: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4,4,4-trifluorobutanamide
• Synonyms: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4,4,4-trifluorobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.284724
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.587394
• LogD (pH = 7.4): 3.5873935
• Log P: 3.587394
• Molar Refractivity: 79.7878 cm^3
• Polarizability: 30.453804 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 2
• Log P: 3.3
• LOG S: -4.3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 6