methyl 6-bromo-4-fluoro-1H-indole-2-carboxylate

• ChemBase ID: 263990
• Molecular Formular: C10H7BrFNO2
• Molecular Mass: 272.0704832
• Monoisotopic Mass: 270.96441869
• SMILES: c1([nH]c2c(c1)c(cc(c2)Br)F)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)cc(cc2F)Br
• InChI: InChI=1S/C10H7BrFNO2/c1-15-10(14)9-4-6-7(12)2-5(11)3-8(6)13-9/h2-4,13H,1H3
• InChIKey: SIMHWODHYSPCLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromo-4-fluoro-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 6-bromo-4-fluoro-1H-indole-2-carboxylate
• Synonyms: methyl 6-bromo-4-fluoro-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD09042158
• PubChem SID: 164319900
• PubChem CID: 16768509

CALCULATED PROPERTIES

• Acid pKa: 10.73943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9069383
• LogD (pH = 7.4): 2.9067662
• Log P: 2.9069405
• Molar Refractivity: 56.8865 cm^3
• Polarizability: 22.525793 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 3.594

Product Information

• Purity: 95%