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

• ChemBase编号: 57401
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c1ccc2c(c1)c(c[nH]2)CCn1c(c(c(c1C)C(=O)OC)C(=O)OC)C
• Canonical SMILES: COC(=O)c1c(C)n(c(c1C(=O)OC)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H22N2O4/c1-12-17(19(23)25-3)18(20(24)26-4)13(2)22(12)10-9-14-11-21-16-8-6-5-7-15(14)16/h5-8,11,21H,9-10H2,1-4H3
• InChIKey: JAIKFWUXIOSVGB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02924961
• PubChem SID: 162062164
• PubChem CID: 1781372

理论计算性质

• Acid pKa: 17.113235
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7947788
• LogD (pH = 7.4): 3.7947788
• Log P: 3.7947788
• 摩尔折射率: 100.5176 cm^3
• 极化性: 38.734234 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7
• 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