methyl 4-(difluoromethoxy)-5-methoxy-1H-indole-2-carboxylate

• ChemBase ID: 262531
• Molecular Formular: C12H11F2NO4
• Molecular Mass: 271.2168464
• Monoisotopic Mass: 271.06561428
• SMILES: c12cc([nH]c2ccc(c1OC(F)F)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1)c(OC(F)F)c(cc2)OC
• InChI: InChI=1S/C12H11F2NO4/c1-17-9-4-3-7-6(10(9)19-12(13)14)5-8(15-7)11(16)18-2/h3-5,12,15H,1-2H3
• InChIKey: GXJMTRHFAWEIDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09042159
• PubChem SID: 164318441
• PubChem CID: 16768510

CALCULATED PROPERTIES

• Acid pKa: 11.678493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6069014
• LogD (pH = 7.4): 2.6068816
• Log P: 2.6069016
• Molar Refractivity: 61.9826 cm^3
• Polarizability: 24.544853 Å^3
• Polar Surface Area: 60.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.584

Product Information

• Purity: 95%