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

• ChemBase ID: 292826
• Molecular Formular: C10H8FNO2
• Molecular Mass: 193.1744232
• Monoisotopic Mass: 193.05390672
• SMILES: COC(=O)c1cc2c([nH]1)c(F)ccc2
• Canonical SMILES: COC(=O)c1cc2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C10H8FNO2/c1-14-10(13)8-5-6-3-2-4-7(11)9(6)12-8/h2-5,12H,1H3
• InChIKey: BGBIZAPWDPPXGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1158331-26-0
• PubChem SID: 180678357
• PubChem CID: 70700971

CALCULATED PROPERTIES

• Acid pKa: 9.606878
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.138158
• LogD (pH = 7.4): 2.1358294
• Log P: 2.138188
• Molar Refractivity: 49.2637 cm^3
• Polarizability: 19.627478 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%