1,3,7-trimethyl-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide

• ChemBase ID: 621278
• Molecular Formular: C14H15F3N2O
• Molecular Mass: 284.2769096
• Monoisotopic Mass: 284.11364777
• SMILES: n1(c(c(c2c1c(ccc2)C)C)C(=O)NCC(F)(F)F)C
• Canonical SMILES: O=C(c1c(C)c2c(n1C)c(C)ccc2)NCC(F)(F)F
• InChI: InChI=1S/C14H15F3N2O/c1-8-5-4-6-10-9(2)12(19(3)11(8)10)13(20)18-7-14(15,16)17/h4-6H,7H2,1-3H3,(H,18,20)
• InChIKey: IWZROMKIJJHBTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,7-trimethyl-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide
• IUPAC Traditional name: 1,3,7-trimethyl-N-(2,2,2-trifluoroethyl)indole-2-carboxamide
• Synonyms: 1,3,7-trimethyl-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.59144
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2719402
• LogD (pH = 7.4): 3.2719405
• Log P: 3.2719405
• Molar Refractivity: 71.4263 cm^3
• Polarizability: 26.5397 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.04
• LOG S: -3.87
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 3