3,4-diethyl 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethyl-1H-pyrrole-3,4-dicarboxylate

• ChemBase编号: 57400
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c1ccc2c(c1)c(c[nH]2)CCn1c(c(c(c1C)C(=O)OCC)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(C)n(c(c1C(=O)OCC)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H26N2O4/c1-5-27-21(25)19-14(3)24(15(4)20(19)22(26)28-6-2)12-11-16-13-23-18-10-8-7-9-17(16)18/h7-10,13,23H,5-6,11-12H2,1-4H3
• InChIKey: DKDASDXFVHOAAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-diethyl 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethyl-1H-pyrrole-3,4-dicarboxylate
• IUPAC传统名: 3,4-diethyl 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate
• 别名: Diethyl 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethyl-1H-pyrrole-3,4-dicarboxylate

登记号

• MDL号: MFCD02925015
• PubChem SID: 162062163
• PubChem CID: 1288214

理论计算性质

• Acid pKa: 17.113234
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5083947
• LogD (pH = 7.4): 4.5083947
• Log P: 4.5083947
• 摩尔折射率: 110.0148 cm^3
• 极化性: 42.41786 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds