1,2-dimethyl-3-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-indol-5-ol

• ChemBase编号: 586767
• 分子式: C27H24N4O2
• 平均质量: 436.50506
• 单一同位素质量: 436.18992603
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)c2ncccc2)c(n(c2c1cc(cc2)O)C)C
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)N1CCc3c(C1c1ccccn1)[nH]c1c3cccc1)c(n2C)C
• InChI: InChI=1S/C27H24N4O2/c1-16-24(20-15-17(32)10-11-23(20)30(16)2)27(33)31-14-12-19-18-7-3-4-8-21(18)29-25(19)26(31)22-9-5-6-13-28-22/h3-11,13,15,26,29,32H,12,14H2,1-2H3
• InChIKey: IRJGLYWQKJHXHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dimethyl-3-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-indol-5-ol
• IUPAC传统名: 1,2-dimethyl-3-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]indol-5-ol
• 别名: 1,2-dimethyl-3-{[1-(2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}-1H-indol-5-ol

理论计算性质

JChem

• Acid pKa: 9.499589
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0675054
• LogD (pH = 7.4): 4.0695386
• Log P: 4.0730257
• 摩尔折射率: 128.6086 cm^3
• 极化性: 50.826492 Å^3
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.96
• LOG S: -7.19
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 2