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

• ChemBase编号: 222270
• 分子式: C25H26N2O6
• 平均质量: 450.48374
• 单一同位素质量: 450.17908656
• SMILES: c1(c([nH]c(c1C(=O)OC)C)c1cc(c(c(c1)OC)OC)OC)C1C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: COC(=O)c1c(C)[nH]c(c1C1C(=O)Nc2c1cc(C)cc2)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C25H26N2O6/c1-12-7-8-16-15(9-12)20(24(28)27-16)21-19(25(29)33-6)13(2)26-22(21)14-10-17(30-3)23(32-5)18(11-14)31-4/h7-11,20,26H,1-6H3,(H,27,28)
• InChIKey: NQUKMKOPRLEDFL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278180
• PubChem CID: 42648984

理论计算性质

• Acid pKa: 11.128155
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.639396
• LogD (pH = 7.4): 3.6393256
• Log P: 3.639397
• 摩尔折射率: 125.6327 cm^3
• 极化性: 48.223034 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