ethyl 6-fluoro-1H-indole-2-carboxylate

• ChemBase ID: 95163
• Molecular Formular: C11H10FNO2
• Molecular Mass: 207.2010032
• Monoisotopic Mass: 207.06955679
• SMILES: [nH]1c2c(ccc(c2)F)cc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C11H10FNO2/c1-2-15-11(14)10-5-7-3-4-8(12)6-9(7)13-10/h3-6,13H,2H2,1H3
• InChIKey: KOLXHQLPMICACW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-fluoro-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 6-fluoro-1H-indole-2-carboxylate
• Synonyms: Ethyl 6-fluoroindole-2-carboxylate

Database IDs

• CAS Number: 348-37-8
• MDL Number: MFCD03095203
• PubChem SID: 162081813
• PubChem CID: 15370496

CALCULATED PROPERTIES

• Acid pKa: 10.854974
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4949942
• LogD (pH = 7.4): 2.494862
• Log P: 2.4949958
• Molar Refractivity: 54.0123 cm^3
• Polarizability: 21.457878 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive