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

• ChemBase ID: 220830
• Molecular Formular: C20H20N2O
• Molecular Mass: 304.3856
• Monoisotopic Mass: 304.15756327
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CCc1ccccc1
• InChI: InChI=1S/C20H20N2O/c23-20(11-10-15-6-2-1-3-7-15)22-13-12-19-17(14-22)16-8-4-5-9-18(16)21-19/h1-9,21H,10-14H2
• InChIKey: IWVJZFDSCXBMKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276740
• PubChem CID: 4837935

CALCULATED PROPERTIES

• Acid pKa: 15.514254
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2503953
• LogD (pH = 7.4): 3.2503955
• Log P: 3.2503955
• Molar Refractivity: 92.5788 cm^3
• Polarizability: 36.71928 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds