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

• ChemBase ID: 193662
• Molecular Formular: C22H26ClN3O2
• Molecular Mass: 399.91374
• Monoisotopic Mass: 399.17135477
• SMILES: c12n(c3c(c1CCN(C2=O)C)cccc3)CC(O)CNCc1ccccc1.Cl
• Canonical SMILES: OC(Cn1c2C(=O)N(C)CCc2c2c1cccc2)CNCc1ccccc1.Cl
• InChI: InChI=1S/C22H25N3O2.ClH/c1-24-12-11-19-18-9-5-6-10-20(18)25(21(19)22(24)27)15-17(26)14-23-13-16-7-3-2-4-8-16;/h2-10,17,23,26H,11-15H2,1H3;1H
• InChIKey: YQRNKLAEAYDMJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249572
• PubChem CID: 2939294

CALCULATED PROPERTIES

• Acid pKa: 14.423193
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8334454
• LogD (pH = 7.4): 0.47531217
• Log P: 2.2833006
• Molar Refractivity: 107.3996 cm^3
• Polarizability: 42.21242 Å^3
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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