ethyl 7-fluoro-3-methyl-1H-indole-2-carboxylate

• ChemBase ID: 36002
• Molecular Formular: C12H12FNO2
• Molecular Mass: 221.2275832
• Monoisotopic Mass: 221.08520685
• SMILES: c1cc(c2[nH]c(c(c2c1)C)C(=O)OCC)F
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1C)cccc2F
• InChI: InChI=1S/C12H12FNO2/c1-3-16-12(15)10-7(2)8-5-4-6-9(13)11(8)14-10/h4-6,14H,3H2,1-2H3
• InChIKey: FELQWPGMTRNCFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-fluoro-3-methyl-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 7-fluoro-3-methyl-1H-indole-2-carboxylate
• Synonyms: Ethyl 7-fluoro-3-methyl-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD12027446
• PubChem SID: 160999309
• PubChem CID: 25219833

CALCULATED PROPERTIES

• Acid pKa: 10.807478
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0084152
• LogD (pH = 7.4): 3.008268
• Log P: 3.0084171
• Molar Refractivity: 59.0535 cm^3
• Polarizability: 23.22619 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false