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

• ChemBase ID: 205071
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCCCn1cncc1)C
• Canonical SMILES: O=C(c1nc(C)c2c(c1)c1ccccc1[nH]2)NCCCn1cncc1
• InChI: InChI=1S/C19H19N5O/c1-13-18-15(14-5-2-3-6-16(14)23-18)11-17(22-13)19(25)21-7-4-9-24-10-8-20-12-24/h2-3,5-6,8,10-12,23H,4,7,9H2,1H3,(H,21,25)
• InChIKey: XJUVFMACZACXSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260981
• PubChem CID: 5783552

CALCULATED PROPERTIES

• Acid pKa: 12.919694
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.89871794
• LogD (pH = 7.4): 1.3629693
• Log P: 1.4316368
• Molar Refractivity: 96.3158 cm^3
• Polarizability: 38.71337 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds