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

C20H14N2O3 — CID 695432

IUPAC(4E)-4-[(1-acetylindol-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCC(=O)n1cc(/C=C2/N=C(c3ccccc3)OC2=O)c2ccccc21
InChIInChI=1S/C20H14N2O3/c1-13(23)22-12-15(16-9-5-6-10-18(16)22)11-17-20(24)25-19(21-17)14-7-3-2-4-8-14/h2-12H,1H3/b17-11+
InChIKeySNVSWEBYYVWBGR-GZTJUZNOSA-N
MW330.34 g/mol
LogP3.65
Rot. Bonds2

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

(4E)-4-[(1-acetylindol-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 695432) has the molecular formula C20H14N2O3 and a molecular weight of 330.34 g/mol. Its IUPAC name is (4E)-4-[(1-acetylindol-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(1-acetylindol-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
PubChem CID695432
Molecular FormulaC20H14N2O3
Molecular Weight330.34 g/mol
Exact Mass330.10
IUPAC Name(4E)-4-[(1-acetylindol-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCC(=O)n1cc(/C=C2/N=C(c3ccccc3)OC2=O)c2ccccc21
InChIInChI=1S/C20H14N2O3/c1-13(23)22-12-15(16-9-5-6-10-18(16)22)11-17-20(24)25-19(21-17)14-7-3-2-4-8-14/h2-12H,1H3/b17-11+
InChIKeySNVSWEBYYVWBGR-GZTJUZNOSA-N
XLogP3.65
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.65
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-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(1-acetylindol-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one (CID 695432) is (4E)-4-[(1-acetylindol-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(1-acetylindol-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(1-acetylindol-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one is CC(=O)n1cc(/C=C2/N=C(c3ccccc3)OC2=O)c2ccccc21.
What is the InChIKey of (4E)-4-[(1-acetylindol-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is SNVSWEBYYVWBGR-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H14N2O3/c1-13(23)22-12-15(16-9-5-6-10-18(16)22)11-17-20(24)25-19(21-17)14-7-3-2-4-8-14/h2-12H,1H3/b17-11+.
What are the key properties of (4E)-4-[(1-acetylindol-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one?
(4E)-4-[(1-acetylindol-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 330.34 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(1-acetylindol-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 695432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).