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

• ChemBase ID: 221126
• Molecular Formular: C19H17BrN2O2
• Molecular Mass: 385.25448
• Monoisotopic Mass: 384.04733979
• SMILES: c12c([nH]c3c1cccc3Br)CCN(C2)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCc2c(C1)c1cccc(c1[nH]2)Br
• InChI: InChI=1S/C19H17BrN2O2/c1-24-13-7-5-12(6-8-13)19(23)22-10-9-17-15(11-22)14-3-2-4-16(20)18(14)21-17/h2-8,21H,9-11H2,1H3
• InChIKey: PLVDUXZKWZNPNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277036
• PubChem CID: 42507255

CALCULATED PROPERTIES

• Acid pKa: 14.602184
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4367425
• LogD (pH = 7.4): 3.4367428
• Log P: 3.4367428
• Molar Refractivity: 98.0124 cm^3
• Polarizability: 37.956123 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds