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

• ChemBase ID: 266497
• Molecular Formular: C11H9BrFNO2
• Molecular Mass: 286.0970632
• Monoisotopic Mass: 284.98006875
• SMILES: c1([nH]c2c(c1)c(cc(c2)Br)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)cc(cc2F)Br
• InChI: InChI=1S/C11H9BrFNO2/c1-2-16-11(15)10-5-7-8(13)3-6(12)4-9(7)14-10/h3-5,14H,2H2,1H3
• InChIKey: CWMMDFDMQCDTAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12412804
• PubChem SID: 164322407
• PubChem CID: 43427648

CALCULATED PROPERTIES

• Acid pKa: 10.733556
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2637463
• LogD (pH = 7.4): 3.2635717
• Log P: 3.2637484
• Molar Refractivity: 61.6351 cm^3
• Polarizability: 24.335306 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 4.123

Product Information

• Purity: 95%