methyl 4,5-difluoro-1H-indole-2-carboxylate

• ChemBase ID: 247595
• Molecular Formular: C10H7F2NO2
• Molecular Mass: 211.1648864
• Monoisotopic Mass: 211.04448491
• SMILES: c12cc([nH]c1ccc(c2F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)ccc(c2F)F
• InChI: InChI=1S/C10H7F2NO2/c1-15-10(14)8-4-5-7(13-8)3-2-6(11)9(5)12/h2-4,13H,1H3
• InChIKey: YACLOQHUFCEVJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,5-difluoro-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 4,5-difluoro-1H-indole-2-carboxylate
• Synonyms: methyl 4,5-difluoro-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD18860708
• PubChem SID: 164303505
• PubChem CID: 63668044

CALCULATED PROPERTIES

• Acid pKa: 11.213652
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.280889
• LogD (pH = 7.4): 2.2808313
• Log P: 2.2808897
• Molar Refractivity: 49.4801 cm^3
• Polarizability: 19.364662 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.804

Product Information

• Purity: 95%