ethyl 5-fluoro-2-methyl-1H-indole-3-carboxylate

• ChemBase ID: 800970
• Molecular Formular: C12H12FNO2
• Molecular Mass: 221.2275832
• Monoisotopic Mass: 221.08520685
• SMILES: c1(c(c2cc(ccc2[nH]1)F)C(=O)OCC)C
• Canonical SMILES: Cc1c(C(=O)OCC)c2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C12H12FNO2/c1-3-16-12(15)11-7(2)14-10-5-4-8(13)6-9(10)11/h4-6,14H,3H2,1-2H3
• InChIKey: FORZEOSWWHEOEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-fluoro-2-methyl-1H-indole-3-carboxylate
• IUPAC Traditional name: ethyl 5-fluoro-2-methyl-1H-indole-3-carboxylate
• Synonyms: 5-Fluoro-2-methyl-1H-indole-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 886362-70-5

CALCULATED PROPERTIES

• Acid pKa: 12.510385
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.774556
• LogD (pH = 7.4): 2.774553
• Log P: 2.774556
• Molar Refractivity: 59.2845 cm^3
• Polarizability: 23.21787 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%