4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]benzamide

C28H23F3N4O4 — CID 155569054

About 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]benzamide

4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]benzamide (PubChem CID 155569054) has the molecular formula C28H23F3N4O4 and a molecular weight of 536.51 g/mol. Its IUPAC name is 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]benzamide
• PubChem CID: 155569054
• Molecular Formula: C28H23F3N4O4
• Molecular Weight: 536.51 g/mol
• Exact Mass: 536.17
• IUPAC Name: 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]benzamide
• SMILES: O=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1)NO
• InChI: InChI=1S/C28H23F3N4O4/c29-28(30,31)20-10-12-21(13-11-20)33-27(38)24(15-19-16-32-23-4-2-1-3-22(19)23)34-26(37)18-8-5-17(6-9-18)7-14-25(36)35-39/h1-14,16,24,32,39H,15H2,(H,33,38)(H,34,37)(H,35,36)/b14-7+
• InChIKey: DJGZAIATFUGMAL-VGOFMYFVSA-N
• XLogP: 4.69
• TPSA: 123.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.51
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]benzamide?

The IUPAC name of 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]benzamide (CID 155569054) is 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]benzamide.

What is the SMILES notation for 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]benzamide?

The canonical SMILES for 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]benzamide is O=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1)NO.

What is the InChIKey of 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]benzamide?

The InChIKey is DJGZAIATFUGMAL-VGOFMYFVSA-N. The full InChI is InChI=1S/C28H23F3N4O4/c29-28(30,31)20-10-12-21(13-11-20)33-27(38)24(15-19-16-32-23-4-2-1-3-22(19)23)34-26(37)18-8-5-17(6-9-18)7-14-25(36)35-39/h1-14,16,24,32,39H,15H2,(H,33,38)(H,34,37)(H,35,36)/b14-7+.

What are the key properties of 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]benzamide?

4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]benzamide has a molecular weight of 536.51 g/mol, XLogP of 4.69, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]benzamide is sourced from PubChem (CID 155569054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).