7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-4-carbonitrile

C15H17BN2O2 — CID 46191824

IUPAC7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-4-carbonitrile
SMILESCC1(C)OB(c2ccc(C#N)c3cc[nH]c23)OC1(C)C
InChIInChI=1S/C15H17BN2O2/c1-14(2)15(3,4)20-16(19-14)12-6-5-10(9-17)11-7-8-18-13(11)12/h5-8,18H,1-4H3
InChIKeyWCLGZWAAOCYESZ-UHFFFAOYSA-N
MW268.12 g/mol
LogP2.34
Rot. Bonds1

About 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-4-carbonitrile

7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-4-carbonitrile (PubChem CID 46191824) has the molecular formula C15H17BN2O2 and a molecular weight of 268.12 g/mol. Its IUPAC name is 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-4-carbonitrile.

Molecular Properties

Compound Name7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-4-carbonitrile
PubChem CID46191824
Molecular FormulaC15H17BN2O2
Molecular Weight268.12 g/mol
Exact Mass268.14
IUPAC Name7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-4-carbonitrile
SMILESCC1(C)OB(c2ccc(C#N)c3cc[nH]c23)OC1(C)C
InChIInChI=1S/C15H17BN2O2/c1-14(2)15(3,4)20-16(19-14)12-6-5-10(9-17)11-7-8-18-13(11)12/h5-8,18H,1-4H3
InChIKeyWCLGZWAAOCYESZ-UHFFFAOYSA-N
XLogP2.34
TPSA58.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.12
LogP ≤ 52.34
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)-1H-indole-4-carbonitrile?
The IUPAC name of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-4-carbonitrile (CID 46191824) is 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-4-carbonitrile.
What is the SMILES notation for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-4-carbonitrile?
The canonical SMILES for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-4-carbonitrile is CC1(C)OB(c2ccc(C#N)c3cc[nH]c23)OC1(C)C.
What is the InChIKey of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-4-carbonitrile?
The InChIKey is WCLGZWAAOCYESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BN2O2/c1-14(2)15(3,4)20-16(19-14)12-6-5-10(9-17)11-7-8-18-13(11)12/h5-8,18H,1-4H3.
What are the key properties of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-4-carbonitrile?
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-4-carbonitrile has a molecular weight of 268.12 g/mol, XLogP of 2.34, 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)-1H-indole-4-carbonitrile is sourced from PubChem (CID 46191824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).