1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

C20H23BN2O2 — CID 71306537

IUPAC1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCC1(C)OB(c2cn(Cc3ccccc3)c3ncccc23)OC1(C)C
InChIInChI=1S/C20H23BN2O2/c1-19(2)20(3,4)25-21(24-19)17-14-23(13-15-9-6-5-7-10-15)18-16(17)11-8-12-22-18/h5-12,14H,13H2,1-4H3
InChIKeyTXYJAQWDYBJALP-UHFFFAOYSA-N
MW334.23 g/mol
LogP3.38
Rot. Bonds3

About 1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 71306537) has the molecular formula C20H23BN2O2 and a molecular weight of 334.23 g/mol. Its IUPAC name is 1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
PubChem CID71306537
Molecular FormulaC20H23BN2O2
Molecular Weight334.23 g/mol
Exact Mass334.19
IUPAC Name1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCC1(C)OB(c2cn(Cc3ccccc3)c3ncccc23)OC1(C)C
InChIInChI=1S/C20H23BN2O2/c1-19(2)20(3,4)25-21(24-19)17-14-23(13-15-9-6-5-7-10-15)18-16(17)11-8-12-22-18/h5-12,14H,13H2,1-4H3
InChIKeyTXYJAQWDYBJALP-UHFFFAOYSA-N
XLogP3.38
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.23
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 71306537) is 1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is CC1(C)OB(c2cn(Cc3ccccc3)c3ncccc23)OC1(C)C.
What is the InChIKey of 1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is TXYJAQWDYBJALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BN2O2/c1-19(2)20(3,4)25-21(24-19)17-14-23(13-15-9-6-5-7-10-15)18-16(17)11-8-12-22-18/h5-12,14H,13H2,1-4H3.
What are the key properties of 1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 334.23 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 71306537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).