ethyl 1-[2-(1H-indol-3-yl)ethyl]-2,4,5-trimethyl-1H-pyrrole-3-carboxylate

• ChemBase编号: 188797
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: c1(c(n(c(c1C)C)CCc1c[nH]c2c1cccc2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)n(c(c1C)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H24N2O2/c1-5-24-20(23)19-13(2)14(3)22(15(19)4)11-10-16-12-21-18-9-7-6-8-17(16)18/h6-9,12,21H,5,10-11H2,1-4H3
• InChIKey: MSCDVUKYUKXGKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(1H-indol-3-yl)ethyl]-2,4,5-trimethyl-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(1H-indol-3-yl)ethyl]-2,4,5-trimethylpyrrole-3-carboxylate

登记号

• PubChem SID: 164244707
• PubChem CID: 758256

理论计算性质

• Acid pKa: 17.114353
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.6615314
• LogD (pH = 7.4): 4.6615314
• Log P: 4.6615314
• 摩尔折射率: 98.2821 cm^3
• 极化性: 37.937637 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds