1-(2-ethoxyphenyl)-N-[3-(1H-imidazol-1-yl)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 207283
• Molecular Formular: C26H25N5O2
• Molecular Mass: 439.509
• Monoisotopic Mass: 439.20082507
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCCn1cncc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCn1ccnc1
• InChI: InChI=1S/C26H25N5O2/c1-2-33-23-11-6-4-9-19(23)24-25-20(18-8-3-5-10-21(18)29-25)16-22(30-24)26(32)28-12-7-14-31-15-13-27-17-31/h3-6,8-11,13,15-17,29H,2,7,12,14H2,1H3,(H,28,32)
• InChIKey: VKIUOKHYPPOXEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyphenyl)-N-[3-(1H-imidazol-1-yl)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: 1-(2-ethoxyphenyl)-N-[3-(imidazol-1-yl)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164263193
• PubChem CID: 6172640

CALCULATED PROPERTIES

• Acid pKa: 12.199377
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9996417
• LogD (pH = 7.4): 3.4638076
• Log P: 3.532479
• Molar Refractivity: 127.7003 cm^3
• Polarizability: 52.32176 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds