(2E)-3-phenyl-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}prop-2-en-1-one

• ChemBase ID: 221011
• Molecular Formular: C20H18N2O
• Molecular Mass: 302.36972
• Monoisotopic Mass: 302.14191321
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)/C=C/c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)/C=C/c1ccccc1
• InChI: InChI=1S/C20H18N2O/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/h1-11,21H,12-14H2/b11-10+
• InChIKey: SVWLNCIAOMSREH-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-phenyl-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-phenyl-1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}prop-2-en-1-one

Database IDs

• PubChem SID: 164276921
• PubChem CID: 17541263

CALCULATED PROPERTIES

• Acid pKa: 15.514111
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3308887
• LogD (pH = 7.4): 3.3309186
• Log P: 3.330919
• Molar Refractivity: 93.6721 cm^3
• Polarizability: 36.563755 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