6-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methyl-1H-indole

• ChemBase编号: 225722
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=O)c1cc3n(ccc3cc1)C)C2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C22H21N3O2/c1-24-9-7-14-3-4-15(11-21(14)24)22(26)25-10-8-20-18(13-25)17-12-16(27-2)5-6-19(17)23-20/h3-7,9,11-12,23H,8,10,13H2,1-2H3
• InChIKey: GDNRGDBNTDFHGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methyl-1H-indole
• IUPAC传统名: 6-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methylindole

登记号

• PubChem SID: 164281632
• PubChem CID: 71753499

理论计算性质

• Acid pKa: 15.842737
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.990428
• LogD (pH = 7.4): 2.9904282
• Log P: 2.9904282
• 摩尔折射率: 106.3728 cm^3
• 极化性: 42.2815 Å^3
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 2
• 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