4-(difluoromethoxy)-5-ethoxy-1H-indole-2-carboxylic acid

• ChemBase ID: 250687
• Molecular Formular: C12H11F2NO4
• Molecular Mass: 271.2168464
• Monoisotopic Mass: 271.06561428
• SMILES: c12cc([nH]c2ccc(c1OC(F)F)OCC)C(=O)O
• Canonical SMILES: CCOc1ccc2c(c1OC(F)F)cc([nH]2)C(=O)O
• InChI: InChI=1S/C12H11F2NO4/c1-2-18-9-4-3-7-6(10(9)19-12(13)14)5-8(15-7)11(16)17/h3-5,12,15H,2H2,1H3,(H,16,17)
• InChIKey: FDAWICAWTXDFGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethoxy)-5-ethoxy-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 4-(difluoromethoxy)-5-ethoxy-1H-indole-2-carboxylic acid
• Synonyms: 4-(difluoromethoxy)-5-ethoxy-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD08271777
• PubChem SID: 164306597
• PubChem CID: 7131364

CALCULATED PROPERTIES

• Acid pKa: 3.6260343
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7475786
• LogD (pH = 7.4): -0.71596
• Log P: 2.6178155
• Molar Refractivity: 61.9621 cm^3
• Polarizability: 24.310894 Å^3
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%