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

• ChemBase ID: 190403
• Molecular Formular: C32H34N2O6
• Molecular Mass: 542.62216
• Monoisotopic Mass: 542.24168682
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(cc1)OC)COc1ccc(C(=O)OCC(C)C)cc1)C(=O)OC
• Canonical SMILES: COC(=O)C1NC(c2ccc(c(c2)COc2ccc(cc2)C(=O)OCC(C)C)OC)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C32H34N2O6/c1-19(2)17-40-31(35)20-9-12-23(13-10-20)39-18-22-15-21(11-14-28(22)37-3)29-30-25(16-27(34-29)32(36)38-4)24-7-5-6-8-26(24)33-30/h5-15,19,27,29,33-34H,16-18H2,1-4H3
• InChIKey: WHCZZENFLAROKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246313
• PubChem CID: 3355425

CALCULATED PROPERTIES

• Acid pKa: 15.185083
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.8285913
• LogD (pH = 7.4): 5.8667226
• Log P: 5.867231
• Molar Refractivity: 151.7699 cm^3
• Polarizability: 60.453465 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