1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 221280
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=O)Cc1c([nH]c3c1cccc3)C)C2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C23H23N3O2/c1-14-17(16-5-3-4-6-20(16)24-14)12-23(27)26-10-9-22-19(13-26)18-11-15(28-2)7-8-21(18)25-22/h3-8,11,24-25H,9-10,12-13H2,1-2H3
• InChIKey: LGYAACDRCOUTJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(2-methyl-1H-indol-3-yl)ethanone

登记号

• PubChem SID: 164277190
• PubChem CID: 42507435

理论计算性质

• Acid pKa: 15.702828
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9464788
• LogD (pH = 7.4): 2.9464788
• Log P: 2.9464788
• 摩尔折射率: 110.6772 cm^3
• 极化性: 44.349697 Å^3
• 极化表面积: 61.12 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