6-(2-phenylethynyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one

• ChemBase ID: 184276
• Molecular Formular: C19H14N2O
• Molecular Mass: 286.32726
• Monoisotopic Mass: 286.11061308
• SMILES: c12[nH]c3c(c1CCNC2=O)cc(C#Cc1ccccc1)cc3
• Canonical SMILES: O=C1NCCc2c1[nH]c1c2cc(cc1)C#Cc1ccccc1
• InChI: InChI=1S/C19H14N2O/c22-19-18-15(10-11-20-19)16-12-14(8-9-17(16)21-18)7-6-13-4-2-1-3-5-13/h1-5,8-9,12,21H,10-11H2,(H,20,22)
• InChIKey: FSHXEFVJCXEHJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-phenylethynyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one
• IUPAC Traditional name: 6-(2-phenylethynyl)-2H,3H,4H,9H-pyrido[3,4-b]indol-1-one

Database IDs

• PubChem SID: 164240186
• PubChem CID: 790194

CALCULATED PROPERTIES

• Acid pKa: 12.237505
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.227283
• LogD (pH = 7.4): 3.2272775
• Log P: 3.2272832
• Molar Refractivity: 82.1433 cm^3
• Polarizability: 33.527843 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds