6-(difluoromethoxy)-5,7-dimethoxy-1H-indole-2-carboxylic acid

• ChemBase ID: 250686
• Molecular Formular: C12H11F2NO5
• Molecular Mass: 287.2162464
• Monoisotopic Mass: 287.0605289
• SMILES: [nH]1c2c(c(c(cc2cc1C(=O)O)OC)OC(F)F)OC
• Canonical SMILES: COc1c(OC(F)F)c(OC)cc2c1[nH]c(c2)C(=O)O
• InChI: InChI=1S/C12H11F2NO5/c1-18-7-4-5-3-6(11(16)17)15-8(5)10(19-2)9(7)20-12(13)14/h3-4,12,15H,1-2H3,(H,16,17)
• InChIKey: MNIQSHQOLNLNOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(difluoromethoxy)-5,7-dimethoxy-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 6-(difluoromethoxy)-5,7-dimethoxy-1H-indole-2-carboxylic acid
• Synonyms: 6-(difluoromethoxy)-5,7-dimethoxy-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD08271776
• PubChem SID: 164306596
• PubChem CID: 7131362

CALCULATED PROPERTIES

• Acid pKa: 3.6338515
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.24064548
• LogD (pH = 7.4): -1.2275803
• Log P: 2.1033363
• Molar Refractivity: 63.6767 cm^3
• Polarizability: 25.064054 Å^3
• Polar Surface Area: 80.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%