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

• ChemBase ID: 221746
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)NCCCc1ccccc1)C2
• Canonical SMILES: O=C(CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1)NCCCc1ccccc1
• InChI: InChI=1S/C23H26N4O2/c28-22(24-13-6-9-17-7-2-1-3-8-17)15-25-23(29)27-14-12-19-18-10-4-5-11-20(18)26-21(19)16-27/h1-5,7-8,10-11,26H,6,9,12-16H2,(H,24,28)(H,25,29)
• InChIKey: QWZGESKQLZFAMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277656
• PubChem CID: 29148133

CALCULATED PROPERTIES

• Acid pKa: 14.829723
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.4427388
• LogD (pH = 7.4): 2.4427388
• Log P: 2.4427388
• Molar Refractivity: 113.491 cm^3
• Polarizability: 44.528366 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds