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

• ChemBase ID: 221751
• Molecular Formular: C19H18N2O
• Molecular Mass: 290.35902
• Monoisotopic Mass: 290.14191321
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)Cc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)Cc1ccccc1
• InChI: InChI=1S/C19H18N2O/c22-19(12-14-6-2-1-3-7-14)21-11-10-18-16(13-21)15-8-4-5-9-17(15)20-18/h1-9,20H,10-13H2
• InChIKey: CHPKCQPXMGKRPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277661
• PubChem CID: 29148143

CALCULATED PROPERTIES

• Acid pKa: 15.514251
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.805827
• LogD (pH = 7.4): 2.805827
• Log P: 2.805827
• Molar Refractivity: 87.9778 cm^3
• Polarizability: 34.87114 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds