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

• ChemBase ID: 220700
• Molecular Formular: C16H13BrN2O2
• Molecular Mass: 345.19062
• Monoisotopic Mass: 344.01603967
• SMILES: c12c([nH]c3c1cccc3Br)CCN(C(=O)c1occc1)C2
• Canonical SMILES: O=C(c1ccco1)N1CCc2c(C1)c1cccc(c1[nH]2)Br
• InChI: InChI=1S/C16H13BrN2O2/c17-12-4-1-3-10-11-9-19(7-6-13(11)18-15(10)12)16(20)14-5-2-8-21-14/h1-5,8,18H,6-7,9H2
• InChIKey: OUGPWXXUBPFTIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-(furan-2-carbonyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 6-bromo-2-(furan-2-carbonyl)-1H,3H,4H,5H-pyrido[4,3-b]indole

Database IDs

• PubChem SID: 164276610
• PubChem CID: 42506717

CALCULATED PROPERTIES

• Acid pKa: 14.60217
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6546607
• LogD (pH = 7.4): 2.6546607
• Log P: 2.6546607
• Molar Refractivity: 83.9401 cm^3
• Polarizability: 32.36414 Å^3
• Polar Surface Area: 49.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds