9-[3-(cyclopentylamino)-2-hydroxypropyl]-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one hydrochloride

• ChemBase ID: 193695
• Molecular Formular: C20H28ClN3O2
• Molecular Mass: 377.90822
• Monoisotopic Mass: 377.18700483
• SMILES: c12n(c3c(c1CCN(C2=O)C)cccc3)CC(CNC1CCCC1)O.Cl
• Canonical SMILES: OC(Cn1c2ccccc2c2c1C(=O)N(C)CC2)CNC1CCCC1.Cl
• InChI: InChI=1S/C20H27N3O2.ClH/c1-22-11-10-17-16-8-4-5-9-18(16)23(19(17)20(22)25)13-15(24)12-21-14-6-2-3-7-14;/h4-5,8-9,14-15,21,24H,2-3,6-7,10-13H2,1H3;1H
• InChIKey: YCSGNVBNVABWNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249605
• PubChem CID: 45124641

CALCULATED PROPERTIES

• Acid pKa: 14.423773
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3110952
• LogD (pH = 7.4): -0.70106745
• Log P: 1.9135294
• Molar Refractivity: 99.2002 cm^3
• Polarizability: 39.240105 Å^3
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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