3-(5-methyl-1H-indol-1-yl)-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propan-1-one

• ChemBase编号: 225665
• 分子式: C23H23N3O
• 平均质量: 357.44822
• 单一同位素质量: 357.18411237
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCn1c2c(cc1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)ccn2CCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H23N3O/c1-16-6-7-22-17(14-16)8-11-25(22)13-10-23(27)26-12-9-21-19(15-26)18-4-2-3-5-20(18)24-21/h2-8,11,14,24H,9-10,12-13,15H2,1H3
• InChIKey: BZNXOKYLEFEWJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-indol-1-yl)-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propan-1-one
• IUPAC传统名: 3-(5-methylindol-1-yl)-1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propan-1-one

登记号

• PubChem SID: 164281575
• PubChem CID: 71753444

理论计算性质

• Acid pKa: 15.514254
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.718934
• LogD (pH = 7.4): 3.718934
• Log P: 3.718934
• 摩尔折射率: 108.4786 cm^3
• 极化性: 43.72792 Å^3
• 极化表面积: 41.03 Å^2
• 可自由旋转的化学键: 3
• 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