2-methyl-3-[pyrrolidin-1-yl(thiophen-2-yl)methyl]-1H-indole

• ChemBase编号: 247833
• 分子式: C18H20N2S
• 平均质量: 296.4298
• 单一同位素质量: 296.13471965
• SMILES: c1(c([nH]c2c1cccc2)C)C(c1sccc1)N1CCCC1
• Canonical SMILES: Cc1[nH]c2c(c1C(c1cccs1)N1CCCC1)cccc2
• InChI: InChI=1S/C18H20N2S/c1-13-17(14-7-2-3-8-15(14)19-13)18(16-9-6-12-21-16)20-10-4-5-11-20/h2-3,6-9,12,18-19H,4-5,10-11H2,1H3
• InChIKey: HZWJUXDWSPHPHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[pyrrolidin-1-yl(thiophen-2-yl)methyl]-1H-indole
• IUPAC传统名: 2-methyl-3-[pyrrolidin-1-yl(thiophen-2-yl)methyl]-1H-indole
• 别名: 2-methyl-3-[pyrrolidin-1-yl(thiophen-2-yl)methyl]-1H-indole

登记号

• PubChem SID: 164303743
• PubChem CID: 4127443

理论计算性质

• Acid pKa: 16.07557
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.87432843
• LogD (pH = 7.4): 1.9179977
• Log P: 4.315885
• 摩尔折射率: 89.5506 cm^3
• 极化性: 35.59656 Å^3
• 极化表面积: 19.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.043

产品相关信息

• 纯度: 95%