methyl (3R)-2-[(2,4-dimethoxyphenyl)carbamoyl]-1-(4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase ID: 195389
• Molecular Formular: C29H29N3O6
• Molecular Mass: 515.55706
• Monoisotopic Mass: 515.20563566
• SMILES: N1(C(=O)Nc2c(cc(cc2)OC)OC)C(c2c(C[C@@H]1C(=O)OC)c1c([nH]2)cccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1N(C(=O)Nc2ccc(cc2OC)OC)[C@H](Cc2c1[nH]c1c2cccc1)C(=O)OC
• InChI: InChI=1S/C29H29N3O6/c1-35-18-11-9-17(10-12-18)27-26-21(20-7-5-6-8-22(20)30-26)16-24(28(33)38-4)32(27)29(34)31-23-14-13-19(36-2)15-25(23)37-3/h5-15,24,27,30H,16H2,1-4H3,(H,31,34)/t24-,27?/m1/s1
• InChIKey: PJIPYDGONPUTNF-DXDQHDRFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3R)-2-[(2,4-dimethoxyphenyl)carbamoyl]-1-(4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC Traditional name: methyl (3R)-2-[(2,4-dimethoxyphenyl)carbamoyl]-1-(4-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

Database IDs

• PubChem SID: 164251299
• PubChem CID: 16398568

CALCULATED PROPERTIES

• Acid pKa: 12.063471
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.2549477
• LogD (pH = 7.4): 4.2549386
• Log P: 4.2549477
• Molar Refractivity: 142.5487 cm^3
• Polarizability: 55.67882 Å^3
• Polar Surface Area: 102.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds