9-(3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-hydroxypropyl)-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one hydrochloride

• ChemBase ID: 193548
• Molecular Formular: C25H32ClN3O4
• Molecular Mass: 473.99228
• Monoisotopic Mass: 473.2081342
• SMILES: c12n(c3c(c1CCN(C2=O)C)cccc3)CC(O)CNCCc1cc(c(cc1)OC)OC.Cl
• Canonical SMILES: COc1cc(CCNCC(Cn2c3ccccc3c3c2C(=O)N(C)CC3)O)ccc1OC.Cl
• InChI: InChI=1S/C25H31N3O4.ClH/c1-27-13-11-20-19-6-4-5-7-21(19)28(24(20)25(27)30)16-18(29)15-26-12-10-17-8-9-22(31-2)23(14-17)32-3;/h4-9,14,18,26,29H,10-13,15-16H2,1-3H3;1H
• InChIKey: RNEOXDABFRSGFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-hydroxypropyl)-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one hydrochloride
• IUPAC Traditional name: 9-(3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-hydroxypropyl)-2-methyl-3H,4H-pyrido[3,4-b]indol-1-one hydrochloride

Database IDs

• PubChem SID: 164249458
• PubChem CID: 45124643

CALCULATED PROPERTIES

• Acid pKa: 14.423838
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.92594874
• LogD (pH = 7.4): 0.114182346
• Log P: 2.2566195
• Molar Refractivity: 125.081 cm^3
• Polarizability: 48.990395 Å^3
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds