4-methoxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 218966
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(cc2c([nH]1)cccc2OC)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1cc3c([nH]1)cccc3OC)c[nH]2
• InChI: InChI=1S/C21H21N3O3/c1-26-14-6-7-17-15(10-14)13(12-23-17)8-9-22-21(25)19-11-16-18(24-19)4-3-5-20(16)27-2/h3-7,10-12,23-24H,8-9H2,1-2H3,(H,22,25)
• InChIKey: LWYMMZUMYHTYBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 4-methoxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1H-indole-2-carboxamide

登记号

• PubChem SID: 164274876
• PubChem CID: 16408900

理论计算性质

• Acid pKa: 12.585731
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.862879
• LogD (pH = 7.4): 2.8628767
• Log P: 2.862879
• 摩尔折射率: 104.3776 cm^3
• 极化性: 41.91142 Å^3
• 极化表面积: 79.14 Å^2
• 可自由旋转的化学键: 6
• 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