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

• ChemBase ID: 250684
• Molecular Formular: C11H9F2NO4
• Molecular Mass: 257.1902664
• Monoisotopic Mass: 257.04996421
• SMILES: c12cc([nH]c2ccc(c1OC(F)F)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1OC(F)F)cc([nH]2)C(=O)O
• InChI: InChI=1S/C11H9F2NO4/c1-17-8-3-2-6-5(9(8)18-11(12)13)4-7(14-6)10(15)16/h2-4,11,14H,1H3,(H,15,16)
• InChIKey: KPONUKNKUYUEGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08271775
• PubChem SID: 164306594
• PubChem CID: 7131356

CALCULATED PROPERTIES

• Acid pKa: 3.6260564
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.39079207
• LogD (pH = 7.4): -1.0727599
• Log P: 2.2610075
• Molar Refractivity: 57.2135 cm^3
• Polarizability: 22.498487 Å^3
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 2.183

Product Information

• Purity: 95%