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

• ChemBase ID: 210102
• Molecular Formular: C24H26N4O
• Molecular Mass: 386.48944
• Monoisotopic Mass: 386.21066147
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NCCCN(C)C
• Canonical SMILES: CN(CCCNC(=O)c1nc(c2ccc(cc2)C)c2c(c1)c1ccccc1[nH]2)C
• InChI: InChI=1S/C24H26N4O/c1-16-9-11-17(12-10-16)22-23-19(18-7-4-5-8-20(18)26-23)15-21(27-22)24(29)25-13-6-14-28(2)3/h4-5,7-12,15,26H,6,13-14H2,1-3H3,(H,25,29)
• InChIKey: WDNCPZMGPMBMSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266012
• PubChem CID: 5579287

CALCULATED PROPERTIES

• Molar Refractivity: 117.6083 cm^3
• Polarizability: 48.62773 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.400455
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6346256
• LogD (pH = 7.4): 2.0658317
• Log P: 3.9584813

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds