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

• ChemBase编号: 210694
• 分子式: C17H13BrN2O2
• 平均质量: 357.20132
• 单一同位素质量: 356.01603967
• SMILES: C1(c2c[nH]c3c2cccc3)(C(=O)N(c2c1cc(cc2)Br)C)O
• Canonical SMILES: Brc1ccc2c(c1)C(O)(C(=O)N2C)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H13BrN2O2/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: SXKPISOPCGKGDX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266604
• PubChem CID: 3841416

理论计算性质

• Acid pKa: 11.255809
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.750183
• LogD (pH = 7.4): 2.7501235
• Log P: 2.7501838
• 摩尔折射率: 87.5266 cm^3
• 极化性: 34.41591 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: Rare Derivatives of Natural Compounds