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

• ChemBase编号: 225358
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: n1(cc(c2c1cccc2)C(=O)C)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cn1cc(c3c1cccc3)C(=O)C)c[nH]2
• InChI: InChI=1S/C23H23N3O3/c1-15(27)20-13-26(22-6-4-3-5-18(20)22)14-23(28)24-10-9-16-12-25-21-8-7-17(29-2)11-19(16)21/h3-8,11-13,25H,9-10,14H2,1-2H3,(H,24,28)
• InChIKey: AXTUKCVDNIODHJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281268
• PubChem CID: 56763565

理论计算性质

• Acid pKa: 15.22288
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7022731
• LogD (pH = 7.4): 2.7022731
• Log P: 2.7022731
• 摩尔折射率: 112.1648 cm^3
• 极化性: 45.193172 Å^3
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 7
• 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