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

• ChemBase ID: 193742
• Molecular Formular: C21H30ClN3O2
• Molecular Mass: 391.9348
• Monoisotopic Mass: 391.2026549
• SMILES: c12n(c3c(c1CCN(C2=O)C)cccc3)CC(CN1CCCCCC1)O.Cl
• Canonical SMILES: OC(Cn1c2ccccc2c2c1C(=O)N(C)CC2)CN1CCCCCC1.Cl
• InChI: InChI=1S/C21H29N3O2.ClH/c1-22-13-10-18-17-8-4-5-9-19(17)24(20(18)21(22)26)15-16(25)14-23-11-6-2-3-7-12-23;/h4-5,8-9,16,25H,2-3,6-7,10-15H2,1H3;1H
• InChIKey: UKEHATQTABMYPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249652
• PubChem CID: 45124642

CALCULATED PROPERTIES

• Acid pKa: 14.415047
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2056383
• LogD (pH = 7.4): -0.16747901
• Log P: 2.2368102
• Molar Refractivity: 104.8247 cm^3
• Polarizability: 41.084465 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: Derivatives & analogs of Natural Compounds