1-(3-bromophenyl)-N-(2-phenylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 206390
• Molecular Formular: C26H20BrN3O
• Molecular Mass: 470.3605
• Monoisotopic Mass: 469.07897428
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(Br)ccc1)C(=O)NCCc1ccccc1
• Canonical SMILES: Brc1cccc(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C26H20BrN3O/c27-19-10-6-9-18(15-19)24-25-21(20-11-4-5-12-22(20)29-25)16-23(30-24)26(31)28-14-13-17-7-2-1-3-8-17/h1-12,15-16,29H,13-14H2,(H,28,31)
• InChIKey: CQVXXPMGKGZONV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)-N-(2-phenylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: 1-(3-bromophenyl)-N-(2-phenylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164262300
• PubChem CID: 5582448

CALCULATED PROPERTIES

• Acid pKa: 12.359839
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.1483417
• LogD (pH = 7.4): 6.1483383
• Log P: 6.1483426
• Molar Refractivity: 126.673 cm^3
• Polarizability: 51.87784 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds