methyl 4-fluoro-1H-indole-3-carboxylate

• ChemBase ID: 244832
• Molecular Formular: C10H8FNO2
• Molecular Mass: 193.1744232
• Monoisotopic Mass: 193.05390672
• SMILES: c1(c2c([nH]c1)cccc2F)C(=O)OC
• Canonical SMILES: COC(=O)c1c[nH]c2c1c(F)ccc2
• InChI: InChI=1S/C10H8FNO2/c1-14-10(13)6-5-12-8-4-2-3-7(11)9(6)8/h2-5,12H,1H3
• InChIKey: JADKJZGVQAWWPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-fluoro-1H-indole-3-carboxylate
• IUPAC Traditional name: methyl 4-fluoro-1H-indole-3-carboxylate
• Synonyms: methyl 4-fluoro-1H-indole-3-carboxylate

Database IDs

• MDL Number: MFCD09841615
• PubChem SID: 164300742
• PubChem CID: 53408001

CALCULATED PROPERTIES

• Acid pKa: 12.068266
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2181866
• LogD (pH = 7.4): 2.2181778
• Log P: 2.2181866
• Molar Refractivity: 49.3862 cm^3
• Polarizability: 19.62561 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.711

Product Information

• Purity: 95%