N-benzyl-3-(1H-indol-3-yl)-2-{[(2E)-4-oxopent-2-en-2-yl]amino}propanamide

• ChemBase ID: 201816
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: c1(c[nH]c2c1cccc2)CC(C(=O)NCc1ccccc1)N/C(=C/C(=O)C)/C
• Canonical SMILES: CC(=O)/C=C(/NC(C(=O)NCc1ccccc1)Cc1c[nH]c2c1cccc2)\C
• InChI: InChI=1S/C23H25N3O2/c1-16(12-17(2)27)26-22(23(28)25-14-18-8-4-3-5-9-18)13-19-15-24-21-11-7-6-10-20(19)21/h3-12,15,22,24,26H,13-14H2,1-2H3,(H,25,28)/b16-12+
• InChIKey: GITAXJVALWKUEC-FOWTUZBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-(1H-indol-3-yl)-2-{[(2E)-4-oxopent-2-en-2-yl]amino}propanamide
• IUPAC Traditional name: N-benzyl-3-(1H-indol-3-yl)-2-{[(2E)-4-oxopent-2-en-2-yl]amino}propanamide

Database IDs

• PubChem SID: 164257726
• PubChem CID: 6382654

CALCULATED PROPERTIES

• Acid pKa: 15.445044
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.074002
• LogD (pH = 7.4): 3.082828
• Log P: 3.0829418
• Molar Refractivity: 112.6869 cm^3
• Polarizability: 43.905827 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds