methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate

• ChemBase ID: 173405
• Molecular Formular: C16H18BrNO2
• Molecular Mass: 336.22362
• Monoisotopic Mass: 335.05209082
• SMILES: c1(ccc2c(c1)[nH]c(c2C1CCCCC1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)[nH]c(c2C1CCCCC1)Br
• InChI: InChI=1S/C16H18BrNO2/c1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10/h7-10,18H,2-6H2,1H3
• InChIKey: QOQJFUQDXVNLMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate
• IUPAC Traditional name: methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate
• Synonyms: 2-Bromo-3-cyclohexyl-indole-6-carboxylic Acid Methyl Ester; Methyl 2-Bromo-3-cyclohexyl-1H-indole-6-carboxylate; Methyl 2-Bromo-3-cyclohexyl-6-indolecarboxylate; methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate

Database IDs

• CAS Number: 494799-19-8
• PubChem SID: 164229315
• PubChem CID: 11175076

CALCULATED PROPERTIES

• Acid pKa: 13.233633
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.659582
• LogD (pH = 7.4): 4.6595817
• Log P: 4.659582
• Molar Refractivity: 82.7662 cm^3
• Polarizability: 32.938206 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - M294230

An indole derivatives as antiviral agents and their use in the treatment of hepatitis C virus infection.

REFERENCES

• Summa, V., et al.: J. Med. Chem., 47, 14 (2004)
• Harper, S., et al.: J. Med. Chem., 48, 4547 (2004)
• Ikegashira, K., et al.: J. Med. Chem., 49, 6950 (2004)