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

• ChemBase编号: 213266
• 分子式: C22H18N2O2S
• 平均质量: 374.45552
• 单一同位素质量: 374.10889883
• SMILES: C1(c2c([nH]c3c2cccc3)C)(C(=O)N(c2c1cccc2)Cc1sccc1)O
• Canonical SMILES: O=C1N(Cc2cccs2)c2c(C1(O)c1c(C)[nH]c3c1cccc3)cccc2
• InChI: InChI=1S/C22H18N2O2S/c1-14-20(16-8-2-4-10-18(16)23-14)22(26)17-9-3-5-11-19(17)24(21(22)25)13-15-7-6-12-27-15/h2-12,23,26H,13H2,1H3
• InChIKey: YLEGXMOXAJOFDW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269176
• PubChem CID: 4966919

理论计算性质

• Acid pKa: 11.307594
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8183463
• LogD (pH = 7.4): 3.8182933
• Log P: 3.818347
• 摩尔折射率: 106.556 cm^3
• 极化性: 41.731544 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3
• 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