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

• ChemBase编号: 221931
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c1(c(c([nH]c1c1cc(OC)ccc1)C)C(=O)OC)C1C(=O)Nc2c1cccc2
• Canonical SMILES: COC(=O)c1c(C)[nH]c(c1C1C(=O)Nc2c1cccc2)c1cccc(c1)OC
• InChI: InChI=1S/C22H20N2O4/c1-12-17(22(26)28-3)19(18-15-9-4-5-10-16(15)24-21(18)25)20(23-12)13-7-6-8-14(11-13)27-2/h4-11,18,23H,1-3H3,(H,24,25)
• InChIKey: HTVNCYJASBKGNX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277841
• PubChem CID: 42648928

理论计算性质

• Acid pKa: 11.109976
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.441317
• LogD (pH = 7.4): 3.4412436
• Log P: 3.441318
• 摩尔折射率: 107.6651 cm^3
• 极化性: 41.417725 Å^3
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 5
• 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