5-[(4,6-difluoro-1-methylindol-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C16H13F2NO4 — CID 168599193

IUPAC5-[(4,6-difluoro-1-methylindol-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCn1ccc2c(F)c(C=C3C(=O)OC(C)(C)OC3=O)c(F)cc21
InChIInChI=1S/C16H13F2NO4/c1-16(2)22-14(20)10(15(21)23-16)6-9-11(17)7-12-8(13(9)18)4-5-19(12)3/h4-7H,1-3H3
InChIKeyZGCLGBVBLZWYHO-UHFFFAOYSA-N
MW321.28 g/mol
LogP2.68
Rot. Bonds1

About 5-[(4,6-difluoro-1-methylindol-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(4,6-difluoro-1-methylindol-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168599193) has the molecular formula C16H13F2NO4 and a molecular weight of 321.28 g/mol. Its IUPAC name is 5-[(4,6-difluoro-1-methylindol-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(4,6-difluoro-1-methylindol-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168599193
Molecular FormulaC16H13F2NO4
Molecular Weight321.28 g/mol
Exact Mass321.08
IUPAC Name5-[(4,6-difluoro-1-methylindol-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCn1ccc2c(F)c(C=C3C(=O)OC(C)(C)OC3=O)c(F)cc21
InChIInChI=1S/C16H13F2NO4/c1-16(2)22-14(20)10(15(21)23-16)6-9-11(17)7-12-8(13(9)18)4-5-19(12)3/h4-7H,1-3H3
InChIKeyZGCLGBVBLZWYHO-UHFFFAOYSA-N
XLogP2.68
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599798
5-[(2,4-difluoro-3-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598325
5-[[6-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599837
1-(4,6-difluoro-1-methylindol-5-yl)-1,3-diazinane-2,4-dione
CID 176562532
5-[(3-ethoxy-2,4-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598355
4,5-difluoro-1-methylindole
CID 126599832
5-[(3-fluoro-2-methylsulfonylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598523
2,2-dimethyl-5-[(2,3,6-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168597747
5-[(4-chloro-3-fluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600385
5-[(3-chloro-4,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598285
5-[(5-chloro-2-fluoro-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598910
5-[[4-(difluoromethyl)-2,5-difluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598914

Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-difluoro-1-methylindol-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(4,6-difluoro-1-methylindol-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168599193) is 5-[(4,6-difluoro-1-methylindol-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(4,6-difluoro-1-methylindol-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(4,6-difluoro-1-methylindol-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is Cn1ccc2c(F)c(C=C3C(=O)OC(C)(C)OC3=O)c(F)cc21.
What is the InChIKey of 5-[(4,6-difluoro-1-methylindol-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is ZGCLGBVBLZWYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO4/c1-16(2)22-14(20)10(15(21)23-16)6-9-11(17)7-12-8(13(9)18)4-5-19(12)3/h4-7H,1-3H3.
What are the key properties of 5-[(4,6-difluoro-1-methylindol-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(4,6-difluoro-1-methylindol-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 321.28 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-difluoro-1-methylindol-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168599193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).