ethyl 7-fluoro-1H-indole-2-carboxylate

• ChemBase ID: 292827
• Molecular Formular: C11H10FNO2
• Molecular Mass: 207.2010032
• Monoisotopic Mass: 207.06955679
• SMILES: CCOC(=O)c1cc2c([nH]1)c(F)ccc2
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C11H10FNO2/c1-2-15-11(14)9-6-7-4-3-5-8(12)10(7)13-9/h3-6,13H,2H2,1H3
• InChIKey: MOWXTDGMXSHYRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-fluoro-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 7-fluoro-1H-indole-2-carboxylate
• Synonyms: Ethyl 7-fluoro-1H-indole-2-carboxylate

Database IDs

• CAS Number: 348-31-2
• PubChem SID: 180678358
• PubChem CID: 10104458

CALCULATED PROPERTIES

• Acid pKa: 9.601073
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4949656
• LogD (pH = 7.4): 2.4926057
• Log P: 2.4949958
• Molar Refractivity: 54.0123 cm^3
• Polarizability: 21.464108 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%