N-(4-ethoxyphenyl)-4-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)butanamide

• ChemBase ID: 220400
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCCC(=O)Nc1ccc(cc1)OCC)C2
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)CCCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C24H28N4O3/c1-2-31-18-11-9-17(10-12-18)26-23(29)8-5-14-25-24(30)28-15-13-20-19-6-3-4-7-21(19)27-22(20)16-28/h3-4,6-7,9-12,27H,2,5,8,13-16H2,1H3,(H,25,30)(H,26,29)
• InChIKey: OCYAWFWPBWXEEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethoxyphenyl)-4-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)butanamide
• IUPAC Traditional name: N-(4-ethoxyphenyl)-4-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}butanamide

Database IDs

• PubChem SID: 164276310
• PubChem CID: 17572212

CALCULATED PROPERTIES

• Acid pKa: 14.544616
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7274148
• LogD (pH = 7.4): 2.7274148
• Log P: 2.7274148
• Molar Refractivity: 121.747 cm^3
• Polarizability: 47.02322 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds