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

• ChemBase编号: 210571
• 分子式: C17H14N2O2
• 平均质量: 278.30526
• 单一同位素质量: 278.1055277
• SMILES: c1(C2(C(=O)Nc3c2cc(cc3)C)O)c[nH]c2c1cccc2
• Canonical SMILES: Cc1ccc2c(c1)C(O)(C(=O)N2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H14N2O2/c1-10-6-7-15-12(8-10)17(21,16(20)19-15)13-9-18-14-5-3-2-4-11(13)14/h2-9,18,21H,1H3,(H,19,20)
• InChIKey: FRDFWPLFJGWVAI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266481
• PubChem CID: 4357805

理论计算性质

• Acid pKa: 11.264299
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.6307857
• LogD (pH = 7.4): 2.6307278
• Log P: 2.6307867
• 摩尔折射率: 81.8291 cm^3
• 极化性: 31.657637 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