1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

C21H24BNO2 — CID 58374760

IUPAC1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCC1(C)OB(c2ccc3c(ccn3Cc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C21H24BNO2/c1-20(2)21(3,4)25-22(24-20)18-10-11-19-17(14-18)12-13-23(19)15-16-8-6-5-7-9-16/h5-14H,15H2,1-4H3
InChIKeyZJVGZQOSLAZPOI-UHFFFAOYSA-N
MW333.24 g/mol
LogP3.99
Rot. Bonds3

About 1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 58374760) has the molecular formula C21H24BNO2 and a molecular weight of 333.24 g/mol. Its IUPAC name is 1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

Compound Name1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
PubChem CID58374760
Molecular FormulaC21H24BNO2
Molecular Weight333.24 g/mol
Exact Mass333.19
IUPAC Name1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCC1(C)OB(c2ccc3c(ccn3Cc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C21H24BNO2/c1-20(2)21(3,4)25-22(24-20)18-10-11-19-17(14-18)12-13-23(19)15-16-8-6-5-7-9-16/h5-14H,15H2,1-4H3
InChIKeyZJVGZQOSLAZPOI-UHFFFAOYSA-N
XLogP3.99
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 53.99
H-Bond Donors ≤ 50
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 1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The IUPAC name of 1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 58374760) is 1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.
What is the SMILES notation for 1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The canonical SMILES for 1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is CC1(C)OB(c2ccc3c(ccn3Cc3ccccc3)c2)OC1(C)C.
What is the InChIKey of 1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The InChIKey is ZJVGZQOSLAZPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BNO2/c1-20(2)21(3,4)25-22(24-20)18-10-11-19-17(14-18)12-13-23(19)15-16-8-6-5-7-9-16/h5-14H,15H2,1-4H3.
What are the key properties of 1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 333.24 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 58374760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).