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

• ChemBase编号: 209009
• 分子式: C17H14N2O2
• 平均质量: 278.30526
• 单一同位素质量: 278.1055277
• SMILES: c1(C2(C(=O)Nc3c2cccc3C)O)c[nH]c2c1cccc2
• Canonical SMILES: Cc1cccc2c1NC(=O)C2(O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H14N2O2/c1-10-5-4-7-12-15(10)19-16(20)17(12,21)13-9-18-14-8-3-2-6-11(13)14/h2-9,18,21H,1H3,(H,19,20)
• InChIKey: OMGAYSVXTUMBNT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264919
• PubChem CID: 2950001

理论计算性质

• Acid pKa: 11.250067
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.6307857
• LogD (pH = 7.4): 2.6307259
• Log P: 2.6307867
• 摩尔折射率: 81.8291 cm^3
• 极化性: 31.65862 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