N-[2-(1H-indol-3-yl)ethyl]-3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)propanamide

• ChemBase编号: 221203
• 分子式: C25H27N5O2
• 平均质量: 429.51418
• 单一同位素质量: 429.21647513
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)NCCc1c[nH]c3c1cccc3)C2
• Canonical SMILES: O=C(NCCc1c[nH]c2c1cccc2)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C25H27N5O2/c31-24(26-12-9-17-15-28-21-7-3-1-5-18(17)21)10-13-27-25(32)30-14-11-20-19-6-2-4-8-22(19)29-23(20)16-30/h1-8,15,28-29H,9-14,16H2,(H,26,31)(H,27,32)
• InChIKey: JGCKBYNBFNEUQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)propanamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-3-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}propanamide

登记号

• PubChem SID: 164277113
• PubChem CID: 42507347

理论计算性质

• Acid pKa: 14.99863
• 质子受体: 2
• 质子供体: 4
• LogD (pH = 5.5): 2.3339448
• LogD (pH = 7.4): 2.3339448
• Log P: 2.3339448
• 摩尔折射率: 124.6759 cm^3
• 极化性: 49.74971 Å^3
• 极化表面积: 93.02 Å^2
• 可自由旋转的化学键: 6
• 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