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

• ChemBase ID: 205050
• Molecular Formular: C26H20BrN3O
• Molecular Mass: 470.3605
• Monoisotopic Mass: 469.07897428
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(Br)ccc1)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1nc(c2cccc(c2)Br)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C26H20BrN3O/c1-16-9-11-17(12-10-16)15-28-26(31)23-14-21-20-7-2-3-8-22(20)29-25(21)24(30-23)18-5-4-6-19(27)13-18/h2-14,29H,15H2,1H3,(H,28,31)
• InChIKey: SFYPMMXSLAMPTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260960
• PubChem CID: 5575533

CALCULATED PROPERTIES

• Acid pKa: 12.356636
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.373102
• LogD (pH = 7.4): 6.3730984
• Log P: 6.3731027
• Molar Refractivity: 126.9592 cm^3
• Polarizability: 51.79659 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