1-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2H-indol-1-yl]ethanone

C17H21BFNO3 — CID 171112158

IUPAC1-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2H-indol-1-yl]ethanone
SMILESCC(=O)N1CC(=C(F)B2OC(C)(C)C(C)(C)O2)c2ccccc21
InChIInChI=1S/C17H21BFNO3/c1-11(21)20-10-13(12-8-6-7-9-14(12)20)15(19)18-22-16(2,3)17(4,5)23-18/h6-9H,10H2,1-5H3
InChIKeyQUJFBZMJCMNDJU-UHFFFAOYSA-N
MW317.17 g/mol
LogP3.37
Rot. Bonds1

About 1-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2H-indol-1-yl]ethanone

1-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2H-indol-1-yl]ethanone (PubChem CID 171112158) has the molecular formula C17H21BFNO3 and a molecular weight of 317.17 g/mol. Its IUPAC name is 1-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2H-indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2H-indol-1-yl]ethanone
PubChem CID171112158
Molecular FormulaC17H21BFNO3
Molecular Weight317.17 g/mol
Exact Mass317.16
IUPAC Name1-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2H-indol-1-yl]ethanone
SMILESCC(=O)N1CC(=C(F)B2OC(C)(C)C(C)(C)O2)c2ccccc21
InChIInChI=1S/C17H21BFNO3/c1-11(21)20-10-13(12-8-6-7-9-14(12)20)15(19)18-22-16(2,3)17(4,5)23-18/h6-9H,10H2,1-5H3
InChIKeyQUJFBZMJCMNDJU-UHFFFAOYSA-N
XLogP3.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-Dihydro-1H-indol-1-yl)ethan-1-one
CID 27673
1-(2,3-dihydro-1H-indol-1-yl)prop-2-en-1-one
CID 23317889
1-(2-methyl-2,3-dihydro-1H-indol-1-yl)ethan-1-one
CID 4308221
Spiro(cyclopentane-1,3'-indoline), 1'-acetyl-
CID 3039209
1-Acetyl-1'-methylspiro(indoline-3,3'-pyrrolidine)
CID 3048936
1-(2,2,3,3,4,4,4-Heptafluorobutanoyl)indoline
CID 3464723
tert-Butyl indoline-1-carboxylate
CID 3663954
1-(Acetoacetyl)indoline
CID 261980
(E)-3-(3-fluorophenyl)-1-(2-methyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 6299193
2-(2-Methyl-2,3-dihydroindol-1-yl)-1-pyrrolidin-1-ylethanone
CID 108993439
1-Acetyl-4-fluoroindoline
CID 66915038
2,2,2-Trifluoro-1-indolinylethan-1-one
CID 4405542

Frequently Asked Questions

What is the IUPAC name of 1-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2H-indol-1-yl]ethanone?
The IUPAC name of 1-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2H-indol-1-yl]ethanone (CID 171112158) is 1-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2H-indol-1-yl]ethanone.
What is the SMILES notation for 1-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2H-indol-1-yl]ethanone?
The canonical SMILES for 1-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2H-indol-1-yl]ethanone is CC(=O)N1CC(=C(F)B2OC(C)(C)C(C)(C)O2)c2ccccc21.
What is the InChIKey of 1-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2H-indol-1-yl]ethanone?
The InChIKey is QUJFBZMJCMNDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BFNO3/c1-11(21)20-10-13(12-8-6-7-9-14(12)20)15(19)18-22-16(2,3)17(4,5)23-18/h6-9H,10H2,1-5H3.
What are the key properties of 1-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2H-indol-1-yl]ethanone?
1-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2H-indol-1-yl]ethanone has a molecular weight of 317.17 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2H-indol-1-yl]ethanone is sourced from PubChem (CID 171112158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).