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

• ChemBase ID: 221221
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)NCc1ccccc1)C2
• Canonical SMILES: O=C(NCc1ccccc1)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H24N4O2/c27-21(24-14-16-6-2-1-3-7-16)10-12-23-22(28)26-13-11-18-17-8-4-5-9-19(17)25-20(18)15-26/h1-9,25H,10-15H2,(H,23,28)(H,24,27)
• InChIKey: IZOYVCVPWIEAPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277131
• PubChem CID: 42507364

CALCULATED PROPERTIES

• Acid pKa: 14.990539
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.9465216
• LogD (pH = 7.4): 1.9465216
• Log P: 1.9465216
• Molar Refractivity: 108.8344 cm^3
• Polarizability: 42.68173 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds