9-[2-hydroxy-3-(pyrrolidin-1-yl)propyl]-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one hydrochloride

• ChemBase ID: 193706
• Molecular Formular: C19H26ClN3O2
• Molecular Mass: 363.88164
• Monoisotopic Mass: 363.17135477
• SMILES: c12n(c3c(c1CCN(C2=O)C)cccc3)CC(CN1CCCC1)O.Cl
• Canonical SMILES: OC(Cn1c2ccccc2c2c1C(=O)N(C)CC2)CN1CCCC1.Cl
• InChI: InChI=1S/C19H25N3O2.ClH/c1-20-11-8-16-15-6-2-3-7-17(15)22(18(16)19(20)24)13-14(23)12-21-9-4-5-10-21;/h2-3,6-7,14,23H,4-5,8-13H2,1H3;1H
• InChIKey: AIFWVESEZWCBJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-hydroxy-3-(pyrrolidin-1-yl)propyl]-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one hydrochloride
• IUPAC Traditional name: 9-[2-hydroxy-3-(pyrrolidin-1-yl)propyl]-2-methyl-3H,4H-pyrido[3,4-b]indol-1-one hydrochloride

Database IDs

• PubChem SID: 164249616
• PubChem CID: 45124640

CALCULATED PROPERTIES

• Acid pKa: 14.414889
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0316532
• LogD (pH = 7.4): -0.72925717
• Log P: 1.3476729
• Molar Refractivity: 95.6227 cm^3
• Polarizability: 37.395985 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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