methyl 1-(2-bromophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase编号: 186948
• 分子式: C19H17BrN2O2
• 平均质量: 385.25448
• 单一同位素质量: 384.04733979
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(Br)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)C1NC(c2ccccc2Br)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H17BrN2O2/c1-24-19(23)16-10-13-11-6-3-5-9-15(11)21-18(13)17(22-16)12-7-2-4-8-14(12)20/h2-9,16-17,21-22H,10H2,1H3
• InChIKey: QXOOUBWXLCUYFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-bromophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC传统名: methyl 1-(2-bromophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

登记号

• PubChem SID: 164242858
• PubChem CID: 3482913

理论计算性质

• Acid pKa: 15.184191
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9724119
• LogD (pH = 7.4): 3.9789882
• Log P: 3.9790728
• 摩尔折射率: 96.0842 cm^3
• 极化性: 38.55215 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds