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

• ChemBase编号: 227120
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c12ccn(c1cccc2C(=O)NCCc1c2c([nH]c1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1cccc3c1ccn3C)c[nH]2
• InChI: InChI=1S/C21H21N3O2/c1-24-11-9-16-17(4-3-5-20(16)24)21(25)22-10-8-14-13-23-19-7-6-15(26-2)12-18(14)19/h3-7,9,11-13,23H,8,10H2,1-2H3,(H,22,25)
• InChIKey: NTQNTJFSRFKTSO-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-4-carboxamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-methylindole-4-carboxamide

登记号

• PubChem SID: 164283030
• PubChem CID: 71754257

理论计算性质

• Acid pKa: 15.299694
• 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: 41.181282 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