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

• ChemBase编号: 208305
• 分子式: C18H15BrN2O2
• 平均质量: 371.2279
• 单一同位素质量: 370.03168973
• SMILES: C1(c2c[nH]c3c2cccc3)(C(=O)N(c2c1cc(cc2)Br)CC)O
• Canonical SMILES: CCN1c2ccc(cc2C(C1=O)(O)c1c[nH]c2c1cccc2)Br
• InChI: InChI=1S/C18H15BrN2O2/c1-2-21-16-8-7-11(19)9-13(16)18(23,17(21)22)14-10-20-15-6-4-3-5-12(14)15/h3-10,20,23H,2H2,1H3
• InChIKey: DIGOTGCFXABMLN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264215
• PubChem CID: 2946150

理论计算性质

• Acid pKa: 11.253923
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.106991
• LogD (pH = 7.4): 3.106931
• Log P: 3.1069918
• 摩尔折射率: 92.2752 cm^3
• 极化性: 36.24849 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2
• 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