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

C20H11ClF2N2O3 — CID 3655392

IUPAC4-[(1-acetylindol-3-yl)methylidene]-2-(2-chloro-4,5-difluorophenyl)-1,3-oxazol-5-one
SMILESCC(=O)n1cc(C=C2N=C(c3cc(F)c(F)cc3Cl)OC2=O)c2ccccc21
InChIInChI=1S/C20H11ClF2N2O3/c1-10(26)25-9-11(12-4-2-3-5-18(12)25)6-17-20(27)28-19(24-17)13-7-15(22)16(23)8-14(13)21/h2-9H,1H3
InChIKeyQIDRGEGXYRVNOW-UHFFFAOYSA-N
MW400.77 g/mol
LogP4.58
Rot. Bonds2

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

4-[(1-acetylindol-3-yl)methylidene]-2-(2-chloro-4,5-difluorophenyl)-1,3-oxazol-5-one (PubChem CID 3655392) has the molecular formula C20H11ClF2N2O3 and a molecular weight of 400.77 g/mol. Its IUPAC name is 4-[(1-acetylindol-3-yl)methylidene]-2-(2-chloro-4,5-difluorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(1-acetylindol-3-yl)methylidene]-2-(2-chloro-4,5-difluorophenyl)-1,3-oxazol-5-one
PubChem CID3655392
Molecular FormulaC20H11ClF2N2O3
Molecular Weight400.77 g/mol
Exact Mass400.04
IUPAC Name4-[(1-acetylindol-3-yl)methylidene]-2-(2-chloro-4,5-difluorophenyl)-1,3-oxazol-5-one
SMILESCC(=O)n1cc(C=C2N=C(c3cc(F)c(F)cc3Cl)OC2=O)c2ccccc21
InChIInChI=1S/C20H11ClF2N2O3/c1-10(26)25-9-11(12-4-2-3-5-18(12)25)6-17-20(27)28-19(24-17)13-7-15(22)16(23)8-14(13)21/h2-9H,1H3
InChIKeyQIDRGEGXYRVNOW-UHFFFAOYSA-N
XLogP4.58
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.77
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-acetylindol-3-yl)methylidene]-2-(2-chloro-4,5-difluorophenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(1-acetylindol-3-yl)methylidene]-2-(2-chloro-4,5-difluorophenyl)-1,3-oxazol-5-one (CID 3655392) is 4-[(1-acetylindol-3-yl)methylidene]-2-(2-chloro-4,5-difluorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(1-acetylindol-3-yl)methylidene]-2-(2-chloro-4,5-difluorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(1-acetylindol-3-yl)methylidene]-2-(2-chloro-4,5-difluorophenyl)-1,3-oxazol-5-one is CC(=O)n1cc(C=C2N=C(c3cc(F)c(F)cc3Cl)OC2=O)c2ccccc21.
What is the InChIKey of 4-[(1-acetylindol-3-yl)methylidene]-2-(2-chloro-4,5-difluorophenyl)-1,3-oxazol-5-one?
The InChIKey is QIDRGEGXYRVNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF2N2O3/c1-10(26)25-9-11(12-4-2-3-5-18(12)25)6-17-20(27)28-19(24-17)13-7-15(22)16(23)8-14(13)21/h2-9H,1H3.
What are the key properties of 4-[(1-acetylindol-3-yl)methylidene]-2-(2-chloro-4,5-difluorophenyl)-1,3-oxazol-5-one?
4-[(1-acetylindol-3-yl)methylidene]-2-(2-chloro-4,5-difluorophenyl)-1,3-oxazol-5-one has a molecular weight of 400.77 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-acetylindol-3-yl)methylidene]-2-(2-chloro-4,5-difluorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 3655392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).