methyl 6-fluoro-1H-indole-4-carboxylate

• ChemBase ID: 293118
• Molecular Formular: C10H8FNO2
• Molecular Mass: 193.1744232
• Monoisotopic Mass: 193.05390672
• SMILES: O=C(c1cc(F)cc2c1cc[nH]2)OC
• Canonical SMILES: COC(=O)c1cc(F)cc2c1cc[nH]2
• InChI: InChI=1S/C10H8FNO2/c1-14-10(13)8-4-6(11)5-9-7(8)2-3-12-9/h2-5,12H,1H3
• InChIKey: CKFPLBCOOZCPOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-fluoro-1H-indole-4-carboxylate
• IUPAC Traditional name: methyl 6-fluoro-1H-indole-4-carboxylate
• Synonyms: Methyl 6-fluoro-1H-indole-4-carboxylate

Database IDs

• CAS Number: 1082040-43-4
• MDL Number: MFCD11845444
• PubChem SID: 180678649
• PubChem CID: 46835634

CALCULATED PROPERTIES

• Acid pKa: 14.0567665
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2181866
• LogD (pH = 7.4): 2.2181866
• Log P: 2.2181866
• Molar Refractivity: 49.3862 cm^3
• Polarizability: 19.618093 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%