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

• ChemBase ID: 221505
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C13H14N2O/c1-9(16)15-7-6-13-11(8-15)10-4-2-3-5-12(10)14-13/h2-5,14H,6-8H2,1H3
• InChIKey: AHJHXLBVCPEERJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277415
• PubChem CID: 648697

CALCULATED PROPERTIES

• Acid pKa: 15.514256
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.97148687
• LogD (pH = 7.4): 0.97148705
• Log P: 0.9714871
• Molar Refractivity: 63.2559 cm^3
• Polarizability: 25.236935 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds