5,6-dimethoxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 218981
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: c1(n(c2c(c1)cc(c(c2)OC)OC)C)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1cc3c(n1C)cc(c(c3)OC)OC)c[nH]2
• InChI: InChI=1S/C23H25N3O4/c1-26-19-12-22(30-4)21(29-3)10-15(19)9-20(26)23(27)24-8-7-14-13-25-18-6-5-16(28-2)11-17(14)18/h5-6,9-13,25H,7-8H2,1-4H3,(H,24,27)
• InChIKey: DTTSEINERQDLSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethoxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 5,6-dimethoxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-methylindole-2-carboxamide

登记号

• PubChem SID: 164274891
• PubChem CID: 16408913

理论计算性质

• Acid pKa: 15.891028
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9288838
• LogD (pH = 7.4): 2.9288838
• Log P: 2.9288838
• 摩尔折射率: 115.7375 cm^3
• 极化性: 46.16921 Å^3
• 极化表面积: 77.51 Å^2
• 可自由旋转的化学键: 7
• 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