methyl 4,6-difluoro-1H-indole-2-carboxylate

• ChemBase ID: 256037
• Molecular Formular: C10H7F2NO2
• Molecular Mass: 211.1648864
• Monoisotopic Mass: 211.04448491
• SMILES: c1([nH]c2c(c1)c(cc(c2)F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)cc(cc2F)F
• InChI: InChI=1S/C10H7F2NO2/c1-15-10(14)9-4-6-7(12)2-5(11)3-8(6)13-9/h2-4,13H,1H3
• InChIKey: OQBNNAMXCZSCFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,6-difluoro-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 4,6-difluoro-1H-indole-2-carboxylate
• Synonyms: methyl 4,6-difluoro-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD09042156
• PubChem SID: 164311947
• PubChem CID: 16768506

CALCULATED PROPERTIES

• Acid pKa: 10.627895
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.280887
• LogD (pH = 7.4): 2.2806644
• Log P: 2.2808897
• Molar Refractivity: 49.4801 cm^3
• Polarizability: 19.367147 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 2.812

Product Information

• Purity: 95%