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

• ChemBase ID: 247845
• Molecular Formular: C11H9F2NO2
• Molecular Mass: 225.1914664
• Monoisotopic Mass: 225.06013497
• SMILES: c12cc([nH]c1ccc(c2F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)ccc(c2F)F
• InChI: InChI=1S/C11H9F2NO2/c1-2-16-11(15)9-5-6-8(14-9)4-3-7(12)10(6)13/h3-5,14H,2H2,1H3
• InChIKey: MKPIGDPELRNWBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11007943
• PubChem SID: 164303755
• PubChem CID: 21714357

CALCULATED PROPERTIES

• Acid pKa: 11.207785
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.637697
• LogD (pH = 7.4): 2.6376383
• Log P: 2.6376977
• Molar Refractivity: 54.2287 cm^3
• Polarizability: 21.187445 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.333

Product Information

• Purity: 95%