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

• ChemBase编号: 222274
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c1(c([nH]c(c1C(=O)OC)C)c1c(OC)cccc1)C1C(=O)Nc2c1cccc2
• Canonical SMILES: COC(=O)c1c(C)[nH]c(c1C1C(=O)Nc2c1cccc2)c1ccccc1OC
• InChI: InChI=1S/C22H20N2O4/c1-12-17(22(26)28-3)19(18-13-8-4-6-10-15(13)24-21(18)25)20(23-12)14-9-5-7-11-16(14)27-2/h4-11,18,23H,1-3H3,(H,24,25)
• InChIKey: ZKWVQIVRDLBXBY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278184
• PubChem CID: 42648986

理论计算性质

• Acid pKa: 10.833322
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4413164
• LogD (pH = 7.4): 3.4411776
• Log P: 3.441318
• 摩尔折射率: 107.6651 cm^3
• 极化性: 41.42087 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