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

• ChemBase ID: 221320
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)/C=C/c1occc1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)/C=C/c1ccco1
• InChI: InChI=1S/C18H16N2O2/c21-18(8-7-13-4-3-11-22-13)20-10-9-17-15(12-20)14-5-1-2-6-16(14)19-17/h1-8,11,19H,9-10,12H2/b8-7+
• InChIKey: VKMLEZMTTVDFBL-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277230
• PubChem CID: 41267653

CALCULATED PROPERTIES

• Acid pKa: 15.514111
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3911417
• LogD (pH = 7.4): 2.3911655
• Log P: 2.3911657
• Molar Refractivity: 86.063 cm^3
• Polarizability: 33.361183 Å^3
• Polar Surface Area: 49.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds