ethyl 4,5-difluoro-2-methyl-1H-indole-3-carboxylate

• ChemBase ID: 800961
• Molecular Formular: C12H11F2NO2
• Molecular Mass: 239.2180464
• Monoisotopic Mass: 239.07578504
• SMILES: c1(c(c2c(c(ccc2[nH]1)F)F)C(=O)OCC)C
• Canonical SMILES: Cc1c(C(=O)OCC)c2c([nH]1)ccc(c2F)F
• InChI: InChI=1S/C12H11F2NO2/c1-3-17-12(16)9-6(2)15-8-5-4-7(13)11(14)10(8)9/h4-5,15H,3H2,1-2H3
• InChIKey: JWJWOIIIIAAFQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,5-difluoro-2-methyl-1H-indole-3-carboxylate
• IUPAC Traditional name: ethyl 4,5-difluoro-2-methyl-1H-indole-3-carboxylate
• Synonyms: 4,5-Difluoro-2-methyl-1H-indole-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 886362-67-0

CALCULATED PROPERTIES

• Acid pKa: 12.488348
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9172578
• LogD (pH = 7.4): 2.917255
• Log P: 2.917258
• Molar Refractivity: 59.5009 cm^3
• Polarizability: 22.938295 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%