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

• ChemBase编号: 218977
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H21N3O2/c1-24-19-8-7-16(26-2)11-15(19)12-20(24)21(25)22-10-9-14-13-23-18-6-4-3-5-17(14)18/h3-8,11-13,23H,9-10H2,1-2H3,(H,22,25)
• InChIKey: OFVRLQIQWRXEOF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274887
• PubChem CID: 16408910

理论计算性质

• Acid pKa: 15.761845
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2442262
• LogD (pH = 7.4): 3.2442265
• Log P: 3.2442265
• 摩尔折射率: 102.8111 cm^3
• 极化性: 41.183857 Å^3
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 5
• 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