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

• ChemBase ID: 203977
• Molecular Formular: C24H20BrN5O
• Molecular Mass: 474.3525
• Monoisotopic Mass: 473.08512229
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(Br)ccc1)C(=O)NCCCn1cncc1
• Canonical SMILES: Brc1cccc(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCn1ccnc1
• InChI: InChI=1S/C24H20BrN5O/c25-17-6-3-5-16(13-17)22-23-19(18-7-1-2-8-20(18)28-23)14-21(29-22)24(31)27-9-4-11-30-12-10-26-15-30/h1-3,5-8,10,12-15,28H,4,9,11H2,(H,27,31)
• InChIKey: DCKLSTAFLGOVGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259887
• PubChem CID: 6061683

CALCULATED PROPERTIES

• Acid pKa: 12.360017
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.569258
• LogD (pH = 7.4): 4.0334253
• Log P: 4.102095
• Molar Refractivity: 124.1113 cm^3
• Polarizability: 50.509735 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds