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

• ChemBase编号: 173405
• 分子式: C16H18BrNO2
• 平均质量: 336.22362
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate
• IUPAC传统名: methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate
• 别名: 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

登记号

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

理论计算性质

• Acid pKa: 13.233633
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.659582
• LogD (pH = 7.4): 4.6595817
• Log P: 4.659582
• 摩尔折射率: 82.7662 cm^3
• 极化性: 32.938206 Å^3
• 极化表面积: 42.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - M294230

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

参考文献

• 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)