1-(4-methylphenyl)-N-[3-(propan-2-yloxy)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 209163
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNC(=O)c1nc(c2ccc(cc2)C)c2c(c1)c1ccccc1[nH]2)C
• InChI: InChI=1S/C25H27N3O2/c1-16(2)30-14-6-13-26-25(29)22-15-20-19-7-4-5-8-21(19)27-24(20)23(28-22)18-11-9-17(3)10-12-18/h4-5,7-12,15-16,27H,6,13-14H2,1-3H3,(H,26,29)
• InChIKey: IIHCJPMCSTZZAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-N-[3-(propan-2-yloxy)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164265073
• PubChem CID: 5578350

CALCULATED PROPERTIES

• Acid pKa: 12.400091
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.6662383
• LogD (pH = 7.4): 4.66624
• Log P: 4.666244
• Molar Refractivity: 119.8001 cm^3
• Polarizability: 49.586823 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds