indol-1-ylboronic acid

C8H8BNO2 — CID 91309528

IUPACindol-1-ylboronic acid
SMILESOB(O)n1ccc2ccccc21
InChIInChI=1S/C8H8BNO2/c11-9(12)10-6-5-7-3-1-2-4-8(7)10/h1-6,11-12H
InChIKeyJYWMAFKLBIYSOO-UHFFFAOYSA-N
MW160.97 g/mol
LogP0.46
Rot. Bonds1

About indol-1-ylboronic acid

indol-1-ylboronic acid (PubChem CID 91309528) has the molecular formula C8H8BNO2 and a molecular weight of 160.97 g/mol. Its IUPAC name is indol-1-ylboronic acid.

Molecular Properties

Compound Nameindol-1-ylboronic acid
PubChem CID91309528
Molecular FormulaC8H8BNO2
Molecular Weight160.97 g/mol
Exact Mass161.06
IUPAC Nameindol-1-ylboronic acid
SMILESOB(O)n1ccc2ccccc21
InChIInChI=1S/C8H8BNO2/c11-9(12)10-6-5-7-3-1-2-4-8(7)10/h1-6,11-12H
InChIKeyJYWMAFKLBIYSOO-UHFFFAOYSA-N
XLogP0.46
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.97
LogP ≤ 50.46
H-Bond Donors ≤ 52
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 indol-1-ylboronic acid?
The IUPAC name of indol-1-ylboronic acid (CID 91309528) is indol-1-ylboronic acid.
What is the SMILES notation for indol-1-ylboronic acid?
The canonical SMILES for indol-1-ylboronic acid is OB(O)n1ccc2ccccc21.
What is the InChIKey of indol-1-ylboronic acid?
The InChIKey is JYWMAFKLBIYSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BNO2/c11-9(12)10-6-5-7-3-1-2-4-8(7)10/h1-6,11-12H.
What are the key properties of indol-1-ylboronic acid?
indol-1-ylboronic acid has a molecular weight of 160.97 g/mol, XLogP of 0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for indol-1-ylboronic acid is sourced from PubChem (CID 91309528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).