4-[(E)-2-(4-chlorophenyl)ethenyl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide

C31H24ClFN4O2 — CID 72705458

About 4-[(E)-2-(4-chlorophenyl)ethenyl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide

4-[(E)-2-(4-chlorophenyl)ethenyl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide (PubChem CID 72705458) has the molecular formula C31H24ClFN4O2 and a molecular weight of 539.01 g/mol. Its IUPAC name is 4-[(E)-2-(4-chlorophenyl)ethenyl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(E)-2-(4-chlorophenyl)ethenyl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
• PubChem CID: 72705458
• Molecular Formula: C31H24ClFN4O2
• Molecular Weight: 539.01 g/mol
• Exact Mass: 538.16
• IUPAC Name: 4-[(E)-2-(4-chlorophenyl)ethenyl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
• SMILES: O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(/C=C/c2ccc(Cl)cc2)cc1F
• InChI: InChI=1S/C31H24ClFN4O2/c32-23-10-7-20(8-11-23)5-6-21-9-12-26(27(33)17-21)30(38)37-29(31(39)36-24-13-15-34-16-14-24)18-22-19-35-28-4-2-1-3-25(22)28/h1-17,19,29,35H,18H2,(H,37,38)(H,34,36,39)/b6-5+/t29-/m0/s1
• InChIKey: WXJOWOKLOJYRBE-MRDBIULHSA-N
• XLogP: 6.51
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.01
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-chlorophenyl)ethenyl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?

The IUPAC name of 4-[(E)-2-(4-chlorophenyl)ethenyl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide (CID 72705458) is 4-[(E)-2-(4-chlorophenyl)ethenyl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide.

What is the SMILES notation for 4-[(E)-2-(4-chlorophenyl)ethenyl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?

The canonical SMILES for 4-[(E)-2-(4-chlorophenyl)ethenyl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(/C=C/c2ccc(Cl)cc2)cc1F.

What is the InChIKey of 4-[(E)-2-(4-chlorophenyl)ethenyl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?

The InChIKey is WXJOWOKLOJYRBE-MRDBIULHSA-N. The full InChI is InChI=1S/C31H24ClFN4O2/c32-23-10-7-20(8-11-23)5-6-21-9-12-26(27(33)17-21)30(38)37-29(31(39)36-24-13-15-34-16-14-24)18-22-19-35-28-4-2-1-3-25(22)28/h1-17,19,29,35H,18H2,(H,37,38)(H,34,36,39)/b6-5+/t29-/m0/s1.

What are the key properties of 4-[(E)-2-(4-chlorophenyl)ethenyl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?

4-[(E)-2-(4-chlorophenyl)ethenyl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide has a molecular weight of 539.01 g/mol, XLogP of 6.51, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-(4-chlorophenyl)ethenyl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide is sourced from PubChem (CID 72705458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).