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

• ChemBase编号: 208593
• 分子式: C17H13ClN2O2
• 平均质量: 312.75032
• 单一同位素质量: 312.06655535
• SMILES: C1(c2c[nH]c3c2cccc3)(C(=O)N(c2c1cc(cc2)Cl)C)O
• Canonical SMILES: Clc1ccc2c(c1)C(O)(C(=O)N2C)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H13ClN2O2/c1-20-15-7-6-10(18)8-12(15)17(22,16(20)21)13-9-19-14-5-3-2-4-11(13)14/h2-9,19,22H,1H3
• InChIKey: PMXBNNLGFJADJE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264503
• PubChem CID: 2949778

理论计算性质

• Acid pKa: 11.240436
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5854752
• LogD (pH = 7.4): 2.5854132
• Log P: 2.585476
• 摩尔折射率: 84.7086 cm^3
• 极化性: 33.577118 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