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

• ChemBase ID: 59328
• Molecular Formular: C11H10FNO2
• Molecular Mass: 207.2010032
• Monoisotopic Mass: 207.06955679
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1C)cccc2F
• InChI: InChI=1S/C11H10FNO2/c1-6-7-4-3-5-8(12)10(7)13-9(6)11(14)15-2/h3-5,13H,1-2H3
• InChIKey: MUHXAYGORUNHSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18064626
• PubChem SID: 162064091
• PubChem CID: 51342218

CALCULATED PROPERTIES

• Acid pKa: 10.813143
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6516073
• LogD (pH = 7.4): 2.651462
• Log P: 2.6516092
• Molar Refractivity: 54.3049 cm^3
• Polarizability: 21.388536 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false