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

• ChemBase编号: 210135
• 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)(C(=O)N(c2c1cc(cc2)Cl)C)O
• Canonical SMILES: Clc1ccc2c(c1)C(O)(C(=O)N2C)c1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C18H15ClN2O2/c1-10-16(12-5-3-4-6-14(12)20-10)18(23)13-9-11(19)7-8-15(13)21(2)17(18)22/h3-9,20,23H,1-2H3
• InChIKey: POJOWDCSLKXINK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-hydroxy-1-methyl-3-(2-methyl-1H-indol-3-yl)-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 5-chloro-3-hydroxy-1-methyl-3-(2-methyl-1H-indol-3-yl)indol-2-one

登记号

• PubChem SID: 164266045
• PubChem CID: 4354990

理论计算性质

• Acid pKa: 11.247227
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7850366
• LogD (pH = 7.4): 2.7849755
• Log P: 2.7850373
• 摩尔折射率: 89.8583 cm^3
• 极化性: 35.33982 Å^3
• 极化表面积: 56.33 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