5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylindole

C13H16BNO2 — CID 132502151

IUPAC5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylindole
SMILESCn1ccc2cc(B3OCC(C)(C)O3)ccc21
InChIInChI=1S/C13H16BNO2/c1-13(2)9-16-14(17-13)11-4-5-12-10(8-11)6-7-15(12)3/h4-8H,9H2,1-3H3
InChIKeyYDVKYDKCDSVCSV-UHFFFAOYSA-N
MW229.09 g/mol
LogP1.70
Rot. Bonds1

About 5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylindole

5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylindole (PubChem CID 132502151) has the molecular formula C13H16BNO2 and a molecular weight of 229.09 g/mol. Its IUPAC name is 5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylindole.

Molecular Properties

Compound Name5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylindole
PubChem CID132502151
Molecular FormulaC13H16BNO2
Molecular Weight229.09 g/mol
Exact Mass229.13
IUPAC Name5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylindole
SMILESCn1ccc2cc(B3OCC(C)(C)O3)ccc21
InChIInChI=1S/C13H16BNO2/c1-13(2)9-16-14(17-13)11-4-5-12-10(8-11)6-7-15(12)3/h4-8H,9H2,1-3H3
InChIKeyYDVKYDKCDSVCSV-UHFFFAOYSA-N
XLogP1.70
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.09
LogP ≤ 51.70
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 5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylindole?
The IUPAC name of 5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylindole (CID 132502151) is 5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylindole.
What is the SMILES notation for 5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylindole?
The canonical SMILES for 5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylindole is Cn1ccc2cc(B3OCC(C)(C)O3)ccc21.
What is the InChIKey of 5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylindole?
The InChIKey is YDVKYDKCDSVCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BNO2/c1-13(2)9-16-14(17-13)11-4-5-12-10(8-11)6-7-15(12)3/h4-8H,9H2,1-3H3.
What are the key properties of 5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylindole?
5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylindole has a molecular weight of 229.09 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylindole is sourced from PubChem (CID 132502151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).