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

• ChemBase编号: 225843
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1cn(c3c1cccc3)C)c[nH]2
• InChI: InChI=1S/C21H21N3O2/c1-24-13-18(16-5-3-4-6-20(16)24)21(25)22-10-9-14-12-23-19-8-7-15(26-2)11-17(14)19/h3-8,11-13,23H,9-10H2,1-2H3,(H,22,25)
• InChIKey: MXFFYAPRAMMMFJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281753
• PubChem CID: 71753611

理论计算性质

• Acid pKa: 15.157517
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3242252
• LogD (pH = 7.4): 3.3242252
• Log P: 3.3242252
• 摩尔折射率: 102.9336 cm^3
• 极化性: 41.18387 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