9-{2-hydroxy-3-[(oxolan-2-ylmethyl)amino]propyl}-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one hydrochloride

• ChemBase ID: 193744
• Molecular Formular: C20H28ClN3O3
• Molecular Mass: 393.90762
• Monoisotopic Mass: 393.18191945
• SMILES: c12n(c3c(c1CCN(C2=O)C)cccc3)CC(O)CNCC1OCCC1.Cl
• Canonical SMILES: OC(Cn1c2ccccc2c2c1C(=O)N(C)CC2)CNCC1CCCO1.Cl
• InChI: InChI=1S/C20H27N3O3.ClH/c1-22-9-8-17-16-6-2-3-7-18(16)23(19(17)20(22)25)13-14(24)11-21-12-15-5-4-10-26-15;/h2-3,6-7,14-15,21,24H,4-5,8-13H2,1H3;1H
• InChIKey: VORVUNPELXBJEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{2-hydroxy-3-[(oxolan-2-ylmethyl)amino]propyl}-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one hydrochloride
• IUPAC Traditional name: 9-{2-hydroxy-3-[(oxolan-2-ylmethyl)amino]propyl}-2-methyl-3H,4H-pyrido[3,4-b]indol-1-one hydrochloride

Database IDs

• PubChem SID: 164249654
• PubChem CID: 18559035

CALCULATED PROPERTIES

• Acid pKa: 14.423653
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1780076
• LogD (pH = 7.4): -1.0008249
• Log P: 0.9774166
• Molar Refractivity: 101.0417 cm^3
• Polarizability: 39.92338 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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