1-ethyl-5-methoxy-2-methyl-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-indole

• ChemBase编号: 221737
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c1(c(n(c2c1cc(cc2)OC)CC)C)C(=O)N1Cc2c([nH]c3c2cccc3)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)N1CCc3c(C1)c1ccccc1[nH]3)c(n2CC)C
• InChI: InChI=1S/C24H25N3O2/c1-4-27-15(2)23(18-13-16(29-3)9-10-22(18)27)24(28)26-12-11-21-19(14-26)17-7-5-6-8-20(17)25-21/h5-10,13,25H,4,11-12,14H2,1-3H3
• InChIKey: NTRPOCHAGCCCSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-methoxy-2-methyl-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-indole
• IUPAC传统名: 1-ethyl-5-methoxy-2-methyl-3-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}indole

登记号

• PubChem SID: 164277647
• PubChem CID: 29148110

理论计算性质

• Acid pKa: 15.514107
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.546797
• LogD (pH = 7.4): 3.5467975
• Log P: 3.5467975
• 摩尔折射率: 116.2711 cm^3
• 极化性: 45.8971 Å^3
• 极化表面积: 50.26 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