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

• ChemBase编号: 210737
• 分子式: C17H14N2O2
• 平均质量: 278.30526
• 单一同位素质量: 278.1055277
• SMILES: C1(c2c[nH]c3c2cccc3)(C(=O)N(c2c1cccc2)C)O
• Canonical SMILES: CN1c2ccccc2C(C1=O)(O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H14N2O2/c1-19-15-9-5-3-7-12(15)17(21,16(19)20)13-10-18-14-8-4-2-6-11(13)14/h2-10,18,21H,1H3
• InChIKey: TZMAFVABXKVNAC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266647
• PubChem CID: 3828343

理论计算性质

• Acid pKa: 11.306061
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9814305
• LogD (pH = 7.4): 1.9813774
• Log P: 1.9814312
• 摩尔折射率: 79.9038 cm^3
• 极化性: 31.73642 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