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

• ChemBase ID: 205699
• Molecular Formular: C25H25BrN4O2
• Molecular Mass: 493.3956
• Monoisotopic Mass: 492.11608806
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(Br)ccc1)C(=O)NCCCN1CCOCC1
• Canonical SMILES: Brc1cccc(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C25H25BrN4O2/c26-18-6-3-5-17(15-18)23-24-20(19-7-1-2-8-21(19)28-24)16-22(29-23)25(31)27-9-4-10-30-11-13-32-14-12-30/h1-3,5-8,15-16,28H,4,9-14H2,(H,27,31)
• InChIKey: HVFOSRLQFFYGMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261609
• PubChem CID: 5576035

CALCULATED PROPERTIES

• Acid pKa: 12.360024
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5328133
• LogD (pH = 7.4): 3.8631492
• Log P: 3.995312
• Molar Refractivity: 129.2644 cm^3
• Polarizability: 52.95797 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds