N-benzyl-1-(3-bromophenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 205381
• Molecular Formular: C25H18BrN3O
• Molecular Mass: 456.33392
• Monoisotopic Mass: 455.06332421
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(Br)ccc1)C(=O)NCc1ccccc1
• Canonical SMILES: Brc1cccc(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C25H18BrN3O/c26-18-10-6-9-17(13-18)23-24-20(19-11-4-5-12-21(19)28-24)14-22(29-23)25(30)27-15-16-7-2-1-3-8-16/h1-14,28H,15H2,(H,27,30)
• InChIKey: PMHAITLXVMEWEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-(3-bromophenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: N-benzyl-1-(3-bromophenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164261291
• PubChem CID: 5575792

CALCULATED PROPERTIES

• Acid pKa: 12.3566265
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.8596807
• LogD (pH = 7.4): 5.8596773
• Log P: 5.8596816
• Molar Refractivity: 121.918 cm^3
• Polarizability: 50.030716 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds