N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(5-methyl-1H-indol-1-yl)acetamide

• ChemBase编号: 226208
• 分子式: C21H20ClN3O
• 平均质量: 365.856
• 单一同位素质量: 365.12948996
• SMILES: n1(c2c(cc1)cc(cc2)C)CC(=O)NCCc1c2c([nH]c1)ccc(c2)Cl
• Canonical SMILES: Cc1ccc2c(c1)ccn2CC(=O)NCCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C21H20ClN3O/c1-14-2-5-20-15(10-14)7-9-25(20)13-21(26)23-8-6-16-12-24-19-4-3-17(22)11-18(16)19/h2-5,7,9-12,24H,6,8,13H2,1H3,(H,23,26)
• InChIKey: YUEOVCKJROCZEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(5-methyl-1H-indol-1-yl)acetamide
• IUPAC传统名: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(5-methylindol-1-yl)acetamide

登记号

• PubChem SID: 164282118
• PubChem CID: 71692174

理论计算性质

• Acid pKa: 15.03882
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 4.419763
• LogD (pH = 7.4): 4.419763
• Log P: 4.419763
• 摩尔折射率: 105.1448 cm^3
• 极化性: 42.57092 Å^3
• 极化表面积: 49.82 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