ethyl 4-fluoro-2-methyl-1H-indole-3-carboxylate

• ChemBase ID: 800968
• Molecular Formular: C12H12FNO2
• Molecular Mass: 221.2275832
• Monoisotopic Mass: 221.08520685
• SMILES: c1(c(c2c(cccc2[nH]1)F)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c2c1c(F)ccc2
• InChI: InChI=1S/C12H12FNO2/c1-3-16-12(15)10-7(2)14-9-6-4-5-8(13)11(9)10/h4-6,14H,3H2,1-2H3
• InChIKey: FFLAUZJZZHRPQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-fluoro-2-methyl-1H-indole-3-carboxylate
• IUPAC Traditional name: ethyl 4-fluoro-2-methyl-1H-indole-3-carboxylate
• Synonyms: 4-Fluoro-2-methyl-1H-indole-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 886362-68-1

CALCULATED PROPERTIES

• Acid pKa: 12.336786
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.774556
• LogD (pH = 7.4): 2.7745516
• Log P: 2.774556
• Molar Refractivity: 59.2845 cm^3
• Polarizability: 23.222523 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%