5-(2,6-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

C20H20BF2NO2 — CID 123757755

IUPAC5-(2,6-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESCC1(C)OB(c2c[nH]c3ccc(-c4c(F)cccc4F)cc23)OC1(C)C
InChIInChI=1S/C20H20BF2NO2/c1-19(2)20(3,4)26-21(25-19)14-11-24-17-9-8-12(10-13(14)17)18-15(22)6-5-7-16(18)23/h5-11,24H,1-4H3
InChIKeyGLNIAKJQJCAXPW-UHFFFAOYSA-N
MW355.19 g/mol
LogP4.41
Rot. Bonds2

About 5-(2,6-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

5-(2,6-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (PubChem CID 123757755) has the molecular formula C20H20BF2NO2 and a molecular weight of 355.19 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
PubChem CID123757755
Molecular FormulaC20H20BF2NO2
Molecular Weight355.19 g/mol
Exact Mass355.16
IUPAC Name5-(2,6-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESCC1(C)OB(c2c[nH]c3ccc(-c4c(F)cccc4F)cc23)OC1(C)C
InChIInChI=1S/C20H20BF2NO2/c1-19(2)20(3,4)26-21(25-19)14-11-24-17-9-8-12(10-13(14)17)18-15(22)6-5-7-16(18)23/h5-11,24H,1-4H3
InChIKeyGLNIAKJQJCAXPW-UHFFFAOYSA-N
XLogP4.41
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 54.41
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 5-(2,6-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The IUPAC name of 5-(2,6-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (CID 123757755) is 5-(2,6-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.
What is the SMILES notation for 5-(2,6-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The canonical SMILES for 5-(2,6-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is CC1(C)OB(c2c[nH]c3ccc(-c4c(F)cccc4F)cc23)OC1(C)C.
What is the InChIKey of 5-(2,6-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The InChIKey is GLNIAKJQJCAXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BF2NO2/c1-19(2)20(3,4)26-21(25-19)14-11-24-17-9-8-12(10-13(14)17)18-15(22)6-5-7-16(18)23/h5-11,24H,1-4H3.
What are the key properties of 5-(2,6-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
5-(2,6-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole has a molecular weight of 355.19 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is sourced from PubChem (CID 123757755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).