2-(5-bromo-1H-indol-1-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 221476
• 分子式: C21H20BrN3O2
• 平均质量: 426.3064
• 单一同位素质量: 425.0738889
• SMILES: n1(c2c(cc1)cc(cc2)Br)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cn1ccc3c1ccc(c3)Br)c[nH]2
• InChI: InChI=1S/C21H20BrN3O2/c1-27-17-3-4-19-18(11-17)15(12-24-19)6-8-23-21(26)13-25-9-7-14-10-16(22)2-5-20(14)25/h2-5,7,9-12,24H,6,8,13H2,1H3,(H,23,26)
• InChIKey: CQXRXHAHRQAVFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-bromo-1H-indol-1-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-bromoindol-1-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164277386
• PubChem CID: 29147440

理论计算性质

• Acid pKa: 14.792724
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9133782
• LogD (pH = 7.4): 3.9133782
• Log P: 3.9133782
• 摩尔折射率: 109.3848 cm^3
• 极化性: 44.061874 Å^3
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 6
• 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