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

• ChemBase ID: 204284
• Molecular Formular: C27H22BrN3O
• Molecular Mass: 484.38708
• Monoisotopic Mass: 483.09462434
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(Br)ccc1)C(=O)NCCCc1ccccc1
• Canonical SMILES: Brc1cccc(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C27H22BrN3O/c28-20-12-6-11-19(16-20)25-26-22(21-13-4-5-14-23(21)30-26)17-24(31-25)27(32)29-15-7-10-18-8-2-1-3-9-18/h1-6,8-9,11-14,16-17,30H,7,10,15H2,(H,29,32)
• InChIKey: HJCLPNJBJMIBSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260194
• PubChem CID: 5574799

CALCULATED PROPERTIES

• Acid pKa: 12.360044
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.5929103
• LogD (pH = 7.4): 6.592907
• Log P: 6.5929112
• Molar Refractivity: 131.274 cm^3
• Polarizability: 53.72318 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds