N-[2-(1H-indol-3-yl)ethyl]-1H,2H,3H-cyclopenta[b]quinoline-9-carboxamide

• ChemBase编号: 221968
• 分子式: C23H21N3O
• 平均质量: 355.43234
• 单一同位素质量: 355.16846231
• SMILES: c1(c2c(nc3c1cccc3)CCC2)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1c2CCCc2nc2c1cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H21N3O/c27-23(24-13-12-15-14-25-19-9-3-1-6-16(15)19)22-17-7-2-4-10-20(17)26-21-11-5-8-18(21)22/h1-4,6-7,9-10,14,25H,5,8,11-13H2,(H,24,27)
• InChIKey: PNPBRVHVXWNZSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-1H,2H,3H-cyclopenta[b]quinoline-9-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-1H,2H,3H-cyclopenta[b]quinoline-9-carboxamide

登记号

• PubChem SID: 164277878
• PubChem CID: 2549009

理论计算性质

• Acid pKa: 15.2693815
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.1929727
• LogD (pH = 7.4): 4.198642
• Log P: 4.1987147
• 摩尔折射率: 106.8659 cm^3
• 极化性: 42.99588 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 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