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

• ChemBase编号: 189088
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1(c(n(c(c1)C)CCc1c[nH]c2c1cccc2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(n(c1C)CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H22N2O2/c1-4-23-19(22)17-11-13(2)21(14(17)3)10-9-15-12-20-18-8-6-5-7-16(15)18/h5-8,11-12,20H,4,9-10H2,1-3H3
• InChIKey: MTMGGVXWYJJDRN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244998
• PubChem CID: 904723

理论计算性质

• Acid pKa: 17.11428
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.14811
• LogD (pH = 7.4): 4.14811
• Log P: 4.14811
• 摩尔折射率: 93.2409 cm^3
• 极化性: 36.172054 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