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

• ChemBase ID: 188061
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CN1CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)CC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C18H21N3O2/c22-13-5-8-20(9-6-13)12-18(23)21-10-7-17-15(11-21)14-3-1-2-4-16(14)19-17/h1-4,19H,5-12H2
• InChIKey: KSXPIFJRASXCCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243971
• PubChem CID: 933694

CALCULATED PROPERTIES

• Acid pKa: 15.513398
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.57537323
• LogD (pH = 7.4): 0.84124625
• Log P: 0.8459489
• Molar Refractivity: 89.1603 cm^3
• Polarizability: 35.294872 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds