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

• ChemBase编号: 219021
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(n(c2c(c1)cc(c(c2)OC)OC)C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cc2c(cc1OC)cc(n2C)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H23N3O3/c1-25-18-12-21(28-3)20(27-2)11-15(18)10-19(25)22(26)23-9-8-14-13-24-17-7-5-4-6-16(14)17/h4-7,10-13,24H,8-9H2,1-3H3,(H,23,26)
• InChIKey: JTRDUBCEVKQQQM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274931
• PubChem CID: 16408948

理论计算性质

• Acid pKa: 15.780842
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.086555
• LogD (pH = 7.4): 3.0865552
• Log P: 3.0865552
• 摩尔折射率: 109.2743 cm^3
• 极化性: 43.671455 Å^3
• 极化表面积: 68.28 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