1,2-dimethyl-3-{3-methyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carbonyl}-1H-indole

• ChemBase编号: 226657
• 分子式: C24H23N3O
• 平均质量: 369.45892
• 单一同位素质量: 369.18411237
• SMILES: C1(=CN(CCc2c1[nH]c1c2cccc1)C)C(=O)c1c(n(c2c1cccc2)C)C
• Canonical SMILES: CN1CCc2c(C(=C1)C(=O)c1c(C)n(c3c1cccc3)C)[nH]c1c2cccc1
• InChI: InChI=1S/C24H23N3O/c1-15-22(18-9-5-7-11-21(18)27(15)3)24(28)19-14-26(2)13-12-17-16-8-4-6-10-20(16)25-23(17)19/h4-11,14,25H,12-13H2,1-3H3
• InChIKey: XIGNAWINZSMRQJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282567
• PubChem CID: 71753815

理论计算性质

• Acid pKa: 15.058852
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0018973
• LogD (pH = 7.4): 4.122189
• Log P: 4.12396
• 摩尔折射率: 114.6716 cm^3
• 极化性: 45.24199 Å^3
• 极化表面积: 41.03 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