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

• ChemBase编号: 225604
• 分子式: C21H19N3O
• 平均质量: 329.39506
• 单一同位素质量: 329.15281224
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)c2cc3c(n(cc3)C)cc2)C1
• Canonical SMILES: O=C(c1ccc2c(c1)ccn2C)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H19N3O/c1-23-10-8-14-12-15(6-7-20(14)23)21(25)24-11-9-19-17(13-24)16-4-2-3-5-18(16)22-19/h2-8,10,12,22H,9,11,13H2,1H3
• InChIKey: KJHFQCDAMVKPKC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281514
• PubChem CID: 71753388

理论计算性质

• Acid pKa: 15.514107
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.1480994
• LogD (pH = 7.4): 3.1480997
• Log P: 3.1480997
• 摩尔折射率: 99.9096 cm^3
• 极化性: 39.803783 Å^3
• 极化表面积: 41.03 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

• 分类: Derivatives & analogs of Natural Compounds