5-chloro-3-methyl-2-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-indole

• ChemBase ID: 572554
• Molecular Formular: C15H14ClF3N2O2
• Molecular Mass: 346.7320696
• Monoisotopic Mass: 346.06959004
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H14ClF3N2O2/c1-8-10-6-9(16)2-3-11(10)20-13(8)14(22)21-4-5-23-12(7-21)15(17,18)19/h2-3,6,12,20H,4-5,7H2,1H3
• InChIKey: SDKMEBXZCPGWAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methyl-2-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-indole
• IUPAC Traditional name: 5-chloro-3-methyl-2-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-indole
• Synonyms: 5-chloro-3-methyl-2-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.397011
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2038302
• LogD (pH = 7.4): 3.20383
• Log P: 3.2038302
• Molar Refractivity: 79.9346 cm^3
• Polarizability: 30.51688 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.8
• LOG S: -3.27
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 2