4-chloro-3-hydroxy-7-methyl-3-(2-methyl-1H-indol-3-yl)-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 207988
• 分子式: C18H15ClN2O2
• 平均质量: 326.7769
• 单一同位素质量: 326.08220541
• SMILES: C1(c2c([nH]c3c2cccc3)C)(c2c(NC1=O)c(ccc2Cl)C)O
• Canonical SMILES: O=C1Nc2c(C1(O)c1c(C)[nH]c3c1cccc3)c(Cl)ccc2C
• InChI: InChI=1S/C18H15ClN2O2/c1-9-7-8-12(19)15-16(9)21-17(22)18(15,23)14-10(2)20-13-6-4-3-5-11(13)14/h3-8,20,23H,1-2H3,(H,21,22)
• InChIKey: YJHCLXBVSUBRPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-hydroxy-7-methyl-3-(2-methyl-1H-indol-3-yl)-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 4-chloro-3-hydroxy-7-methyl-3-(2-methyl-1H-indol-3-yl)-1H-indol-2-one

登记号

• PubChem SID: 164263898
• PubChem CID: 2950561

理论计算性质

• Acid pKa: 11.080687
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.4343915
• LogD (pH = 7.4): 3.434303
• Log P: 3.4343925
• 摩尔折射率: 91.7836 cm^3
• 极化性: 35.271862 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds