3-(1,3,2-benzodioxaborol-2-yl)-1H-indole

C14H10BNO2 — CID 68542257

IUPAC3-(1,3,2-benzodioxaborol-2-yl)-1H-indole
SMILESc1ccc2c(c1)OB(c1c[nH]c3ccccc13)O2
InChIInChI=1S/C14H10BNO2/c1-2-6-12-10(5-1)11(9-16-12)15-17-13-7-3-4-8-14(13)18-15/h1-9,16H
InChIKeyHEFONIYRBXFODU-UHFFFAOYSA-N
MW235.05 g/mol
LogP2.33
Rot. Bonds1

About 3-(1,3,2-benzodioxaborol-2-yl)-1H-indole

3-(1,3,2-benzodioxaborol-2-yl)-1H-indole (PubChem CID 68542257) has the molecular formula C14H10BNO2 and a molecular weight of 235.05 g/mol. Its IUPAC name is 3-(1,3,2-benzodioxaborol-2-yl)-1H-indole.

Molecular Properties

Compound Name3-(1,3,2-benzodioxaborol-2-yl)-1H-indole
PubChem CID68542257
Molecular FormulaC14H10BNO2
Molecular Weight235.05 g/mol
Exact Mass235.08
IUPAC Name3-(1,3,2-benzodioxaborol-2-yl)-1H-indole
SMILESc1ccc2c(c1)OB(c1c[nH]c3ccccc13)O2
InChIInChI=1S/C14H10BNO2/c1-2-6-12-10(5-1)11(9-16-12)15-17-13-7-3-4-8-14(13)18-15/h1-9,16H
InChIKeyHEFONIYRBXFODU-UHFFFAOYSA-N
XLogP2.33
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.05
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(1,3,2-benzodioxaborol-2-yl)-1H-indole?
The IUPAC name of 3-(1,3,2-benzodioxaborol-2-yl)-1H-indole (CID 68542257) is 3-(1,3,2-benzodioxaborol-2-yl)-1H-indole.
What is the SMILES notation for 3-(1,3,2-benzodioxaborol-2-yl)-1H-indole?
The canonical SMILES for 3-(1,3,2-benzodioxaborol-2-yl)-1H-indole is c1ccc2c(c1)OB(c1c[nH]c3ccccc13)O2.
What is the InChIKey of 3-(1,3,2-benzodioxaborol-2-yl)-1H-indole?
The InChIKey is HEFONIYRBXFODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BNO2/c1-2-6-12-10(5-1)11(9-16-12)15-17-13-7-3-4-8-14(13)18-15/h1-9,16H.
What are the key properties of 3-(1,3,2-benzodioxaborol-2-yl)-1H-indole?
3-(1,3,2-benzodioxaborol-2-yl)-1H-indole has a molecular weight of 235.05 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,2-benzodioxaborol-2-yl)-1H-indole is sourced from PubChem (CID 68542257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).