2-(furan-2-carbonyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 221064
• Molecular Formular: C16H14N2O2
• Molecular Mass: 266.29456
• Monoisotopic Mass: 266.1055277
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)c2occc2)C1
• Canonical SMILES: O=C(c1ccco1)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C16H14N2O2/c19-16(15-6-3-9-20-15)18-8-7-14-12(10-18)11-4-1-2-5-13(11)17-14/h1-6,9,17H,7-8,10H2
• InChIKey: RLPVGJGLQSLUHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-carbonyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 2-(furan-2-carbonyl)-1H,3H,4H,5H-pyrido[4,3-b]indole

Database IDs

• PubChem SID: 164276974
• PubChem CID: 18138704

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.8859081
• Log P: 1.8859081
• Molar Refractivity: 76.3173 cm^3
• Polarizability: 29.618887 Å^3
• Polar Surface Area: 49.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 15.514092
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8859081

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds