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

C16H19BFNO4 — CID 171112164

IUPAC3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-(hydroxymethyl)indol-2-one
SMILESCC1(C)OB(C(F)=C2C(=O)N(CO)c3ccccc32)OC1(C)C
InChIInChI=1S/C16H19BFNO4/c1-15(2)16(3,4)23-17(22-15)13(18)12-10-7-5-6-8-11(10)19(9-20)14(12)21/h5-8,20H,9H2,1-4H3
InChIKeySJVGRXHAIZSTAE-UHFFFAOYSA-N
MW319.14 g/mol
LogP2.30
Rot. Bonds2

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

3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-(hydroxymethyl)indol-2-one (PubChem CID 171112164) has the molecular formula C16H19BFNO4 and a molecular weight of 319.14 g/mol. Its IUPAC name is 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-(hydroxymethyl)indol-2-one.

Molecular Properties

Compound Name3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-(hydroxymethyl)indol-2-one
PubChem CID171112164
Molecular FormulaC16H19BFNO4
Molecular Weight319.14 g/mol
Exact Mass319.14
IUPAC Name3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-(hydroxymethyl)indol-2-one
SMILESCC1(C)OB(C(F)=C2C(=O)N(CO)c3ccccc32)OC1(C)C
InChIInChI=1S/C16H19BFNO4/c1-15(2)16(3,4)23-17(22-15)13(18)12-10-7-5-6-8-11(10)19(9-20)14(12)21/h5-8,20H,9H2,1-4H3
InChIKeySJVGRXHAIZSTAE-UHFFFAOYSA-N
XLogP2.30
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.14
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-(hydroxymethyl)indol-2-one?
The IUPAC name of 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-(hydroxymethyl)indol-2-one (CID 171112164) is 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-(hydroxymethyl)indol-2-one.
What is the SMILES notation for 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-(hydroxymethyl)indol-2-one?
The canonical SMILES for 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-(hydroxymethyl)indol-2-one is CC1(C)OB(C(F)=C2C(=O)N(CO)c3ccccc32)OC1(C)C.
What is the InChIKey of 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-(hydroxymethyl)indol-2-one?
The InChIKey is SJVGRXHAIZSTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BFNO4/c1-15(2)16(3,4)23-17(22-15)13(18)12-10-7-5-6-8-11(10)19(9-20)14(12)21/h5-8,20H,9H2,1-4H3.
What are the key properties of 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-(hydroxymethyl)indol-2-one?
3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-(hydroxymethyl)indol-2-one has a molecular weight of 319.14 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 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]-1-(hydroxymethyl)indol-2-one is sourced from PubChem (CID 171112164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).