N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(4-methyl-1H-indol-1-yl)acetamide

• ChemBase编号: 223381
• 分子式: C21H20ClN3O
• 平均质量: 365.856
• 单一同位素质量: 365.12948996
• SMILES: n1(c2c(cc1)c(ccc2)C)CC(=O)NCCc1c2c([nH]c1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(CCNC(=O)Cn1ccc3c1cccc3C)c[nH]2
• InChI: InChI=1S/C21H20ClN3O/c1-14-3-2-4-20-17(14)8-10-25(20)13-21(26)23-9-7-15-12-24-19-6-5-16(22)11-18(15)19/h2-6,8,10-12,24H,7,9,13H2,1H3,(H,23,26)
• InChIKey: BBCRBAQANUGADN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(4-methyl-1H-indol-1-yl)acetamide
• IUPAC传统名: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(4-methylindol-1-yl)acetamide

登记号

• PubChem SID: 164279291
• PubChem CID: 49652183

理论计算性质

• Acid pKa: 15.041965
• 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: 42.571423 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