7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one

C14H18BNO3 — CID 46739224

IUPAC7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one
SMILESCC1(C)OB(c2cccc3c2NC(=O)C3)OC1(C)C
InChIInChI=1S/C14H18BNO3/c1-13(2)14(3,4)19-15(18-13)10-7-5-6-9-8-11(17)16-12(9)10/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeyGDBJVFKVHKDADC-UHFFFAOYSA-N
MW259.11 g/mol
LogP1.48
Rot. Bonds1

About 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one

7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one (PubChem CID 46739224) has the molecular formula C14H18BNO3 and a molecular weight of 259.11 g/mol. Its IUPAC name is 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one
PubChem CID46739224
Molecular FormulaC14H18BNO3
Molecular Weight259.11 g/mol
Exact Mass259.14
IUPAC Name7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one
SMILESCC1(C)OB(c2cccc3c2NC(=O)C3)OC1(C)C
InChIInChI=1S/C14H18BNO3/c1-13(2)14(3,4)19-15(18-13)10-7-5-6-9-8-11(17)16-12(9)10/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeyGDBJVFKVHKDADC-UHFFFAOYSA-N
XLogP1.48
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.11
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one?
The IUPAC name of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one (CID 46739224) is 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one.
What is the SMILES notation for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one?
The canonical SMILES for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one is CC1(C)OB(c2cccc3c2NC(=O)C3)OC1(C)C.
What is the InChIKey of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one?
The InChIKey is GDBJVFKVHKDADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BNO3/c1-13(2)14(3,4)19-15(18-13)10-7-5-6-9-8-11(17)16-12(9)10/h5-7H,8H2,1-4H3,(H,16,17).
What are the key properties of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one?
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one has a molecular weight of 259.11 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one is sourced from PubChem (CID 46739224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).