methyl 2-methyl-4-(2-oxo-2,3-dihydro-1H-indol-3-yl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate

• ChemBase编号: 221982
• 分子式: C24H24N2O6
• 平均质量: 436.45716
• 单一同位素质量: 436.1634365
• SMILES: c1(c([nH]c(c1C(=O)OC)C)c1cc(c(c(c1)OC)OC)OC)C1C(=O)Nc2c1cccc2
• Canonical SMILES: COC(=O)c1c(C)[nH]c(c1C1C(=O)Nc2c1cccc2)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C24H24N2O6/c1-12-18(24(28)32-5)20(19-14-8-6-7-9-15(14)26-23(19)27)21(25-12)13-10-16(29-2)22(31-4)17(11-13)30-3/h6-11,19,25H,1-5H3,(H,26,27)
• InChIKey: AZEYUZWGGNXWLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-methyl-4-(2-oxo-2,3-dihydro-1H-indol-3-yl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate
• IUPAC传统名: methyl 2-methyl-4-(2-oxo-1,3-dihydroindol-3-yl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate

登记号

• PubChem SID: 164277892
• PubChem CID: 42648936

理论计算性质

• Acid pKa: 11.126008
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1259747
• LogD (pH = 7.4): 3.1259038
• Log P: 3.1259756
• 摩尔折射率: 120.5915 cm^3
• 极化性: 46.46038 Å^3
• 极化表面积: 98.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Keto-Enol Tautomers (9:1)
• 分类: Derivatives & analogs of Natural Compounds