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

IUPAC4-[(E)-2-(4-chlorophenyl)ethenyl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(/C=C/c2ccc(Cl)cc2)cc1F
InChIInChI=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
InChIKeyWXJOWOKLOJYRBE-MRDBIULHSA-N
MW539.01 g/mol
LogP6.51
Rot. Bonds8

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 Name4-[(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 CID72705458
Molecular FormulaC31H24ClFN4O2
Molecular Weight539.01 g/mol
Exact Mass538.16
IUPAC Name4-[(E)-2-(4-chlorophenyl)ethenyl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(/C=C/c2ccc(Cl)cc2)cc1F
InChIInChI=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
InChIKeyWXJOWOKLOJYRBE-MRDBIULHSA-N
XLogP6.51
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.01
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).