4-[(1-acetyl-5-bromoindol-3-yl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one

C21H15BrN2O3 — CID 3616862

IUPAC4-[(1-acetyl-5-bromoindol-3-yl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
SMILESCC(=O)n1cc(C=C2N=C(c3cccc(C)c3)OC2=O)c2cc(Br)ccc21
InChIInChI=1S/C21H15BrN2O3/c1-12-4-3-5-14(8-12)20-23-18(21(26)27-20)9-15-11-24(13(2)25)19-7-6-16(22)10-17(15)19/h3-11H,1-2H3
InChIKeyBPTNVGFGKXFLRH-UHFFFAOYSA-N
MW423.27 g/mol
LogP4.72
Rot. Bonds2

About 4-[(1-acetyl-5-bromoindol-3-yl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one

4-[(1-acetyl-5-bromoindol-3-yl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one (PubChem CID 3616862) has the molecular formula C21H15BrN2O3 and a molecular weight of 423.27 g/mol. Its IUPAC name is 4-[(1-acetyl-5-bromoindol-3-yl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(1-acetyl-5-bromoindol-3-yl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
PubChem CID3616862
Molecular FormulaC21H15BrN2O3
Molecular Weight423.27 g/mol
Exact Mass422.03
IUPAC Name4-[(1-acetyl-5-bromoindol-3-yl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
SMILESCC(=O)n1cc(C=C2N=C(c3cccc(C)c3)OC2=O)c2cc(Br)ccc21
InChIInChI=1S/C21H15BrN2O3/c1-12-4-3-5-14(8-12)20-23-18(21(26)27-20)9-15-11-24(13(2)25)19-7-6-16(22)10-17(15)19/h3-11H,1-2H3
InChIKeyBPTNVGFGKXFLRH-UHFFFAOYSA-N
XLogP4.72
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.27
LogP ≤ 54.72
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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Related Compounds

4-[(1-acetyl-5-bromoindol-3-yl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 4263162
(4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 6067183
[4-bromo-2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate
CID 2935428
[2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
CID 126201777
[2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126202190
(4Z)-2-(3-methylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 683749
(4Z)-4-[(2,3-dichlorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 6050333
(4Z)-2-(3-bromophenyl)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6523197
(4E)-4-(anthracen-9-ylmethylidene)-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 20834647
[2,4-dibromo-6-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
CID 126200067
4-[(1-acetylindol-3-yl)methylidene]-2-(2-chloro-4,5-difluorophenyl)-1,3-oxazol-5-one
CID 3655392
[2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 1269239

Frequently Asked Questions

What is the IUPAC name of 4-[(1-acetyl-5-bromoindol-3-yl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(1-acetyl-5-bromoindol-3-yl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one (CID 3616862) is 4-[(1-acetyl-5-bromoindol-3-yl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(1-acetyl-5-bromoindol-3-yl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(1-acetyl-5-bromoindol-3-yl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one is CC(=O)n1cc(C=C2N=C(c3cccc(C)c3)OC2=O)c2cc(Br)ccc21.
What is the InChIKey of 4-[(1-acetyl-5-bromoindol-3-yl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is BPTNVGFGKXFLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O3/c1-12-4-3-5-14(8-12)20-23-18(21(26)27-20)9-15-11-24(13(2)25)19-7-6-16(22)10-17(15)19/h3-11H,1-2H3.
What are the key properties of 4-[(1-acetyl-5-bromoindol-3-yl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one?
4-[(1-acetyl-5-bromoindol-3-yl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 423.27 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-acetyl-5-bromoindol-3-yl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 3616862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).