ethyl 3-(4-fluorophenyl)-1H-indole-2-carboxylate

• ChemBase ID: 800313
• Molecular Formular: C17H14FNO2
• Molecular Mass: 283.2969632
• Monoisotopic Mass: 283.10085691
• SMILES: c1(c(c2ccccc2[nH]1)c1ccc(cc1)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1c1ccc(cc1)F)cccc2
• InChI: InChI=1S/C17H14FNO2/c1-2-21-17(20)16-15(11-7-9-12(18)10-8-11)13-5-3-4-6-14(13)19-16/h3-10,19H,2H2,1H3
• InChIKey: CUQXATKVGLSICQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-fluorophenyl)-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 3-(4-fluorophenyl)-1H-indole-2-carboxylate
• Synonyms: 3-(4-Fluoro-phenyl)-1H-indole-2-carboxylic acid ethyl ester

CALCULATED PROPERTIES

• Acid pKa: 11.423748
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1422205
• LogD (pH = 7.4): 4.142185
• Log P: 4.142221
• Molar Refractivity: 79.1485 cm^3
• Polarizability: 32.424877 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%