(4E)-4-[(1-acetylindol-2-yl)methylidene]-2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one

C22H14Cl2N2O3 — CID 6083082

IUPAC(4E)-4-[(1-acetylindol-2-yl)methylidene]-2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one
SMILESCC(=O)n1c(/C=C2/N=C(/C=C/c3cccc(Cl)c3Cl)OC2=O)cc2ccccc21
InChIInChI=1S/C22H14Cl2N2O3/c1-13(27)26-16(11-15-5-2-3-8-19(15)26)12-18-22(28)29-20(25-18)10-9-14-6-4-7-17(23)21(14)24/h2-12H,1H3/b10-9+,18-12+
InChIKeyGMKPZXHLEIQXFI-DBJUCQNNSA-N
MW425.27 g/mol
LogP5.62
Rot. Bonds3

About (4E)-4-[(1-acetylindol-2-yl)methylidene]-2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one

(4E)-4-[(1-acetylindol-2-yl)methylidene]-2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one (PubChem CID 6083082) has the molecular formula C22H14Cl2N2O3 and a molecular weight of 425.27 g/mol. Its IUPAC name is (4E)-4-[(1-acetylindol-2-yl)methylidene]-2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(1-acetylindol-2-yl)methylidene]-2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one
PubChem CID6083082
Molecular FormulaC22H14Cl2N2O3
Molecular Weight425.27 g/mol
Exact Mass424.04
IUPAC Name(4E)-4-[(1-acetylindol-2-yl)methylidene]-2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one
SMILESCC(=O)n1c(/C=C2/N=C(/C=C/c3cccc(Cl)c3Cl)OC2=O)cc2ccccc21
InChIInChI=1S/C22H14Cl2N2O3/c1-13(27)26-16(11-15-5-2-3-8-19(15)26)12-18-22(28)29-20(25-18)10-9-14-6-4-7-17(23)21(14)24/h2-12H,1H3/b10-9+,18-12+
InChIKeyGMKPZXHLEIQXFI-DBJUCQNNSA-N
XLogP5.62
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.27
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(1-acetylindol-2-yl)methylidene]-2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(1-acetylindol-2-yl)methylidene]-2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one (CID 6083082) is (4E)-4-[(1-acetylindol-2-yl)methylidene]-2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(1-acetylindol-2-yl)methylidene]-2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(1-acetylindol-2-yl)methylidene]-2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one is CC(=O)n1c(/C=C2/N=C(/C=C/c3cccc(Cl)c3Cl)OC2=O)cc2ccccc21.
What is the InChIKey of (4E)-4-[(1-acetylindol-2-yl)methylidene]-2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one?
The InChIKey is GMKPZXHLEIQXFI-DBJUCQNNSA-N. The full InChI is InChI=1S/C22H14Cl2N2O3/c1-13(27)26-16(11-15-5-2-3-8-19(15)26)12-18-22(28)29-20(25-18)10-9-14-6-4-7-17(23)21(14)24/h2-12H,1H3/b10-9+,18-12+.
What are the key properties of (4E)-4-[(1-acetylindol-2-yl)methylidene]-2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one?
(4E)-4-[(1-acetylindol-2-yl)methylidene]-2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one has a molecular weight of 425.27 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(1-acetylindol-2-yl)methylidene]-2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one is sourced from PubChem (CID 6083082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).