3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-5,7-dimethyl-1H-indol-2-one

C17H21BFNO3 — CID 171112168

IUPAC3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-5,7-dimethyl-1H-indol-2-one
SMILESCc1cc(C)c2c(c1)C(=C(F)B1OC(C)(C)C(C)(C)O1)C(=O)N2
InChIInChI=1S/C17H21BFNO3/c1-9-7-10(2)13-11(8-9)12(15(21)20-13)14(19)18-22-16(3,4)17(5,6)23-18/h7-8H,1-6H3,(H,20,21)
InChIKeyLVYBGGNSSKKYIF-UHFFFAOYSA-N
MW317.17 g/mol
LogP3.57
Rot. Bonds1

About 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-5,7-dimethyl-1H-indol-2-one

3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-5,7-dimethyl-1H-indol-2-one (PubChem CID 171112168) has the molecular formula C17H21BFNO3 and a molecular weight of 317.17 g/mol. Its IUPAC name is 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-5,7-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-5,7-dimethyl-1H-indol-2-one
PubChem CID171112168
Molecular FormulaC17H21BFNO3
Molecular Weight317.17 g/mol
Exact Mass317.16
IUPAC Name3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-5,7-dimethyl-1H-indol-2-one
SMILESCc1cc(C)c2c(c1)C(=C(F)B1OC(C)(C)C(C)(C)O1)C(=O)N2
InChIInChI=1S/C17H21BFNO3/c1-9-7-10(2)13-11(8-9)12(15(21)20-13)14(19)18-22-16(3,4)17(5,6)23-18/h7-8H,1-6H3,(H,20,21)
InChIKeyLVYBGGNSSKKYIF-UHFFFAOYSA-N
XLogP3.57
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1H-indol-2-one
CID 171114637
2-[fluoro-(5-methyl-1-benzothiophen-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112354
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)prop-2-ene-1-thiol
CID 170802907
3-(dimethylhydrazinylidene)-5,7-dimethyl-1H-indol-2-one
CID 137199829
2-[fluoro-(6-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114607
9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-10-oxoanthracene-2-carboxylic acid
CID 171112137
tert-butyl 4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-oxo-1H-indol-5-yl]piperidine-1-carboxylate
CID 171112683
5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methyl-1H-pyridin-2-one
CID 170801231
3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-(hydroxymethyl)indol-2-one
CID 171112164
6-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-2-one
CID 171113532
7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione
CID 170802105
8-fluoro-10-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3,4,5-tetrahydro-1H-benzo[b][1,6]naphthyridine
CID 171112375

Frequently Asked Questions

What is the IUPAC name of 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-5,7-dimethyl-1H-indol-2-one?
The IUPAC name of 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-5,7-dimethyl-1H-indol-2-one (CID 171112168) is 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-5,7-dimethyl-1H-indol-2-one.
What is the SMILES notation for 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-5,7-dimethyl-1H-indol-2-one?
The canonical SMILES for 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-5,7-dimethyl-1H-indol-2-one is Cc1cc(C)c2c(c1)C(=C(F)B1OC(C)(C)C(C)(C)O1)C(=O)N2.
What is the InChIKey of 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-5,7-dimethyl-1H-indol-2-one?
The InChIKey is LVYBGGNSSKKYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BFNO3/c1-9-7-10(2)13-11(8-9)12(15(21)20-13)14(19)18-22-16(3,4)17(5,6)23-18/h7-8H,1-6H3,(H,20,21).
What are the key properties of 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-5,7-dimethyl-1H-indol-2-one?
3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-5,7-dimethyl-1H-indol-2-one has a molecular weight of 317.17 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-5,7-dimethyl-1H-indol-2-one is sourced from PubChem (CID 171112168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).