N-[2-(1H-indol-3-yl)ethyl]-2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)acetamide

• ChemBase编号: 220575
• 分子式: C24H25N5O2
• 平均质量: 415.4876
• 单一同位素质量: 415.20082507
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)NCCc1c[nH]c3c1cccc3)C2
• Canonical SMILES: O=C(CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H25N5O2/c30-23(25-11-9-16-13-26-20-7-3-1-5-17(16)20)14-27-24(31)29-12-10-19-18-6-2-4-8-21(18)28-22(19)15-29/h1-8,13,26,28H,9-12,14-15H2,(H,25,30)(H,27,31)
• InChIKey: OSWFCCDQLURUCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)acetamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}acetamide

登记号

• PubChem SID: 164276485
• PubChem CID: 42506571

理论计算性质

• Acid pKa: 14.813935
• 质子受体: 2
• 质子供体: 4
• LogD (pH = 5.5): 2.0969322
• LogD (pH = 7.4): 2.0969322
• Log P: 2.0969322
• 摩尔折射率: 119.9765 cm^3
• 极化性: 47.904152 Å^3
• 极化表面积: 93.02 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