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

C26H25BFNO3S — CID 123518536

IUPAC1-(benzenesulfinyl)-2-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCC1(C)OB(c2ccc3c(c2)cc(-c2ccccc2F)n3S(=O)c2ccccc2)OC1(C)C
InChIInChI=1S/C26H25BFNO3S/c1-25(2)26(3,4)32-27(31-25)19-14-15-23-18(16-19)17-24(21-12-8-9-13-22(21)28)29(23)33(30)20-10-6-5-7-11-20/h5-17H,1-4H3
InChIKeyLBTNQFQYWHWYGW-UHFFFAOYSA-N
MW461.37 g/mol
LogP5.32
Rot. Bonds4

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

1-(benzenesulfinyl)-2-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 123518536) has the molecular formula C26H25BFNO3S and a molecular weight of 461.37 g/mol. Its IUPAC name is 1-(benzenesulfinyl)-2-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

Compound Name1-(benzenesulfinyl)-2-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
PubChem CID123518536
Molecular FormulaC26H25BFNO3S
Molecular Weight461.37 g/mol
Exact Mass461.16
IUPAC Name1-(benzenesulfinyl)-2-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCC1(C)OB(c2ccc3c(c2)cc(-c2ccccc2F)n3S(=O)c2ccccc2)OC1(C)C
InChIInChI=1S/C26H25BFNO3S/c1-25(2)26(3,4)32-27(31-25)19-14-15-23-18(16-19)17-24(21-12-8-9-13-22(21)28)29(23)33(30)20-10-6-5-7-11-20/h5-17H,1-4H3
InChIKeyLBTNQFQYWHWYGW-UHFFFAOYSA-N
XLogP5.32
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.37
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-(benzenesulfinyl)-2-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfinyl)-2-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The IUPAC name of 1-(benzenesulfinyl)-2-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 123518536) is 1-(benzenesulfinyl)-2-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.
What is the SMILES notation for 1-(benzenesulfinyl)-2-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The canonical SMILES for 1-(benzenesulfinyl)-2-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is CC1(C)OB(c2ccc3c(c2)cc(-c2ccccc2F)n3S(=O)c2ccccc2)OC1(C)C.
What is the InChIKey of 1-(benzenesulfinyl)-2-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The InChIKey is LBTNQFQYWHWYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BFNO3S/c1-25(2)26(3,4)32-27(31-25)19-14-15-23-18(16-19)17-24(21-12-8-9-13-22(21)28)29(23)33(30)20-10-6-5-7-11-20/h5-17H,1-4H3.
What are the key properties of 1-(benzenesulfinyl)-2-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
1-(benzenesulfinyl)-2-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 461.37 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfinyl)-2-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 123518536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).