2-(piperidin-1-yl)-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one

• ChemBase ID: 201544
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CN1CCCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CN1CCCCC1
• InChI: InChI=1S/C18H23N3O/c22-18(13-20-9-4-1-5-10-20)21-11-8-17-15(12-21)14-6-2-3-7-16(14)19-17/h2-3,6-7,19H,1,4-5,8-13H2
• InChIKey: UCMSWPOWKRPXIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one
• IUPAC Traditional name: 2-(piperidin-1-yl)-1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethanone

Database IDs

• PubChem SID: 164257454
• PubChem CID: 908888

CALCULATED PROPERTIES

• Molar Refractivity: 88.8269 cm^3
• Polarizability: 35.249847 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.514243
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7505918
• LogD (pH = 7.4): 1.0131887
• Log P: 1.7133517

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds