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

• ChemBase ID: 222975
• Molecular Formular: C20H15BrN2O2
• Molecular Mass: 395.2493
• Monoisotopic Mass: 394.03168973
• SMILES: c12c([nH]c3c1cccc3Br)CCN(C(=O)c1oc3c(c1)cccc3)C2
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Br)c1cc2c(o1)cccc2
• InChI: InChI=1S/C20H15BrN2O2/c21-15-6-3-5-13-14-11-23(9-8-16(14)22-19(13)15)20(24)18-10-12-4-1-2-7-17(12)25-18/h1-7,10,22H,8-9,11H2
• InChIKey: NOHZIVRQGFEJTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278885
• PubChem CID: 45490614

CALCULATED PROPERTIES

• Acid pKa: 14.60217
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6735387
• LogD (pH = 7.4): 3.6735387
• Log P: 3.6735387
• Molar Refractivity: 100.2678 cm^3
• Polarizability: 39.798668 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