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

• ChemBase ID: 188544
• Molecular Formular: C23H27ClN2O4
• Molecular Mass: 430.92448
• Monoisotopic Mass: 430.16593503
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(cc1)OCCC)OC)C(=O)OC.Cl
• Canonical SMILES: CCCOc1ccc(cc1OC)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)OC.Cl
• InChI: InChI=1S/C23H26N2O4.ClH/c1-4-11-29-19-10-9-14(12-20(19)27-2)21-22-16(13-18(25-21)23(26)28-3)15-7-5-6-8-17(15)24-22;/h5-10,12,18,21,24-25H,4,11,13H2,1-3H3;1H
• InChIKey: OZFGGBILZCJQPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(3-methoxy-4-propoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl 1-(3-methoxy-4-propoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate hydrochloride

Database IDs

• PubChem SID: 164244454
• PubChem CID: 52993612

CALCULATED PROPERTIES

• Acid pKa: 15.185053
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7418487
• LogD (pH = 7.4): 3.7738838
• Log P: 3.774308
• Molar Refractivity: 110.6604 cm^3
• Polarizability: 44.609653 Å^3
• Polar Surface Area: 72.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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