2-methylpropyl 4-[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methoxy]benzoate hydrochloride

• ChemBase ID: 188673
• Molecular Formular: C31H35ClN2O5
• Molecular Mass: 551.073
• Monoisotopic Mass: 550.22344991
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1ccc(C(=O)OCC(C)C)cc1)cc(cc3)OC.Cl
• Canonical SMILES: COc1ccc(cc1COc1ccc(cc1)C(=O)OCC(C)C)C1NCCc2c1[nH]c1c2cc(cc1)OC.Cl
• InChI: InChI=1S/C31H34N2O5.ClH/c1-19(2)17-38-31(34)20-5-8-23(9-6-20)37-18-22-15-21(7-12-28(22)36-4)29-30-25(13-14-32-29)26-16-24(35-3)10-11-27(26)33-30;/h5-12,15-16,19,29,32-33H,13-14,17-18H2,1-4H3;1H
• InChIKey: OCAGRNHZZUYVEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 4-[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methoxy]benzoate hydrochloride
• IUPAC Traditional name: 2-methylpropyl 4-[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methoxy]benzoate hydrochloride

Database IDs

• PubChem SID: 164244583
• PubChem CID: 17123861

CALCULATED PROPERTIES

• Acid pKa: 16.555222
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2352962
• LogD (pH = 7.4): 4.957741
• Log P: 5.873726
• Molar Refractivity: 147.6341 cm^3
• Polarizability: 58.455975 Å^3
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds