methyl 1-[3-({[2-(ethoxycarbonyl)phenyl]methoxy}methyl)-4-methoxyphenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase ID: 189813
• Molecular Formular: C31H32N2O6
• Molecular Mass: 528.59558
• Monoisotopic Mass: 528.22603675
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(cc1)OC)COCc1c(C(=O)OCC)cccc1)C(=O)OC
• Canonical SMILES: CCOC(=O)c1ccccc1COCc1cc(ccc1OC)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)OC
• InChI: InChI=1S/C31H32N2O6/c1-4-39-30(34)22-10-6-5-9-20(22)17-38-18-21-15-19(13-14-27(21)36-2)28-29-24(16-26(33-28)31(35)37-3)23-11-7-8-12-25(23)32-29/h5-15,26,28,32-33H,4,16-18H2,1-3H3
• InChIKey: CFGBQSLJZKRBDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[3-({[2-(ethoxycarbonyl)phenyl]methoxy}methyl)-4-methoxyphenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC Traditional name: methyl 1-[3-({[2-(ethoxycarbonyl)phenyl]methoxy}methyl)-4-methoxyphenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

Database IDs

• PubChem SID: 164245723
• PubChem CID: 3743219

CALCULATED PROPERTIES

• Acid pKa: 15.185083
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.9744925
• LogD (pH = 7.4): 5.0126743
• Log P: 5.0131836
• Molar Refractivity: 147.8782 cm^3
• Polarizability: 58.621944 Å^3
• Polar Surface Area: 98.88 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers & Rotamers
• Classification: Derivatives & analogs of Natural Compounds