methyl 4-(difluoromethoxy)-1H-indole-2-carboxylate

• ChemBase ID: 285777
• Molecular Formular: C11H9F2NO3
• Molecular Mass: 241.1908664
• Monoisotopic Mass: 241.05504959
• SMILES: c1(cc2c([nH]1)cccc2OC(F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)cccc2OC(F)F
• InChI: InChI=1S/C11H9F2NO3/c1-16-10(15)8-5-6-7(14-8)3-2-4-9(6)17-11(12)13/h2-5,11,14H,1H3
• InChIKey: MEZRFPSSHFZRLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(difluoromethoxy)-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 4-(difluoromethoxy)-1H-indole-2-carboxylate
• Synonyms: methyl 4-(difluoromethoxy)-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD09042155
• PubChem SID: 180671308
• PubChem CID: 16768505

CALCULATED PROPERTIES

• Acid pKa: 11.261098
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7645721
• LogD (pH = 7.4): 2.7645204
• Log P: 2.7645729
• Molar Refractivity: 55.5194 cm^3
• Polarizability: 21.985132 Å^3
• Polar Surface Area: 51.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 2.967

Product Information

• Purity: 95%