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

• ChemBase编号: 222215
• 分子式: C19H15BrN2O4
• 平均质量: 415.2374
• 单一同位素质量: 414.02151897
• SMILES: c1(c([nH]c(c1C(=O)OC)C)c1occc1)C1C(=O)Nc2c1cc(cc2)Br
• Canonical SMILES: COC(=O)c1c(C)[nH]c(c1C1C(=O)Nc2c1cc(Br)cc2)c1ccco1
• InChI: InChI=1S/C19H15BrN2O4/c1-9-14(19(24)25-2)16(17(21-9)13-4-3-7-26-13)15-11-8-10(20)5-6-12(11)22-18(15)23/h3-8,15,21H,1-2H3,(H,22,23)
• InChIKey: ZNNVKKPGGBQDAH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278125
• PubChem CID: 42648977

理论计算性质

• Acid pKa: 9.690129
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.427964
• LogD (pH = 7.4): 3.4260402
• Log P: 3.4279885
• 摩尔折射率: 101.2156 cm^3
• 极化性: 38.561676 Å^3
• 极化表面积: 84.33 Å^2
• 可自由旋转的化学键: 4
• 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