3,3-dimethyl-6-phenyl-1H,2H,3H,4H,7H-indolo[2,3-c]quinolin-1-one hydrochloride

• ChemBase编号: 185585
• 分子式: C23H21ClN2O
• 平均质量: 376.87864
• 单一同位素质量: 376.13424098
• SMILES: c12c(c3c(nc2c2ccccc2)CC(CC3=O)(C)C)c2c([nH]1)cccc2.Cl
• Canonical SMILES: O=C1CC(C)(C)Cc2c1c1c(c(n2)c2ccccc2)[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C23H20N2O.ClH/c1-23(2)12-17-20(18(26)13-23)19-15-10-6-7-11-16(15)24-22(19)21(25-17)14-8-4-3-5-9-14;/h3-11,24H,12-13H2,1-2H3;1H
• InChIKey: IUSRBIZAXQFHDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-6-phenyl-1H,2H,3H,4H,7H-indolo[2,3-c]quinolin-1-one hydrochloride
• IUPAC传统名: 3,3-dimethyl-6-phenyl-2H,4H,7H-indolo[2,3-c]quinolin-1-one hydrochloride

登记号

• PubChem SID: 164241495
• PubChem CID: 44667435

理论计算性质

• Acid pKa: 12.208621
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.674031
• LogD (pH = 7.4): 4.67513
• Log P: 4.67515
• 摩尔折射率: 102.9481 cm^3
• 极化性: 43.73151 Å^3
• 极化表面积: 45.75 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds