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

C15H17BFNO3 — CID 171114637

IUPAC3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1H-indol-2-one
SMILESCC1(C)OB(C(F)=C2C(=O)Nc3ccccc32)OC1(C)C
InChIInChI=1S/C15H17BFNO3/c1-14(2)15(3,4)21-16(20-14)12(17)11-9-7-5-6-8-10(9)18-13(11)19/h5-8H,1-4H3,(H,18,19)
InChIKeyNMRPGPFNFPQBFY-UHFFFAOYSA-N
MW289.12 g/mol
LogP2.95
Rot. Bonds1

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

3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1H-indol-2-one (PubChem CID 171114637) has the molecular formula C15H17BFNO3 and a molecular weight of 289.12 g/mol. Its IUPAC name is 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1H-indol-2-one
PubChem CID171114637
Molecular FormulaC15H17BFNO3
Molecular Weight289.12 g/mol
Exact Mass289.13
IUPAC Name3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1H-indol-2-one
SMILESCC1(C)OB(C(F)=C2C(=O)Nc3ccccc32)OC1(C)C
InChIInChI=1S/C15H17BFNO3/c1-14(2)15(3,4)21-16(20-14)12(17)11-9-7-5-6-8-10(9)18-13(11)19/h5-8H,1-4H3,(H,18,19)
InChIKeyNMRPGPFNFPQBFY-UHFFFAOYSA-N
XLogP2.95
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 52.95
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'}

Analyze 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-5,7-dimethyl-1H-indol-2-one
CID 171112168
3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-(hydroxymethyl)indol-2-one
CID 171112164
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
(3E)-3-[1-(dimethylamino)ethylidene]-1H-indol-2-one
CID 22154428
(3Z)-3-(1-phenylethylidene)-1H-indol-2-one
CID 12761441
(3E)-3-(1-chloropropylidene)-1H-indol-2-one
CID 15208855
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
2-[fluoro-(4-fluoro-2,3-dihydroinden-1-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114597
2-(2-benzyl-1-fluoro-3-phenylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111964
methyl (2E)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)butanoate
CID 102390150
1H-indole-2,3-dione;methylsulfinylmethane
CID 89487830

Frequently Asked Questions

What is the IUPAC name of 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1H-indol-2-one?
The IUPAC name of 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1H-indol-2-one (CID 171114637) is 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1H-indol-2-one is CC1(C)OB(C(F)=C2C(=O)Nc3ccccc32)OC1(C)C.
What is the InChIKey of 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1H-indol-2-one?
The InChIKey is NMRPGPFNFPQBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BFNO3/c1-14(2)15(3,4)21-16(20-14)12(17)11-9-7-5-6-8-10(9)18-13(11)19/h5-8H,1-4H3,(H,18,19).
What are the key properties of 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1H-indol-2-one?
3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1H-indol-2-one has a molecular weight of 289.12 g/mol, XLogP of 2.95, 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]-1H-indol-2-one is sourced from PubChem (CID 171114637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).