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

• ChemBase ID: 120595
• Molecular Formular: C12H12FNO2
• Molecular Mass: 221.2275832
• Monoisotopic Mass: 221.08520685
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C12H12FNO2/c1-3-16-12(15)11-7(2)9-6-8(13)4-5-10(9)14-11/h4-6,14H,3H2,1-2H3
• InChIKey: KLUPNBFUMHAPHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214948
• PubChem CID: 930786

CALCULATED PROPERTIES

• Acid pKa: 12.526483
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0084171
• LogD (pH = 7.4): 3.0084143
• Log P: 3.0084171
• Molar Refractivity: 59.0535 cm^3
• Polarizability: 23.220034 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true