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

C26H23BBrF2NO4S — CID 58200433

IUPAC1-(4-bromophenyl)sulfonyl-2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCC1(C)OB(c2ccc3c(c2)cc(-c2c(F)cccc2F)n3S(=O)(=O)c2ccc(Br)cc2)OC1(C)C
InChIInChI=1S/C26H23BBrF2NO4S/c1-25(2)26(3,4)35-27(34-25)17-8-13-22-16(14-17)15-23(24-20(29)6-5-7-21(24)30)31(22)36(32,33)19-11-9-18(28)10-12-19/h5-15H,1-4H3
InChIKeyLVQCFWDEOPRJIT-UHFFFAOYSA-N
MW574.25 g/mol
LogP5.89
Rot. Bonds4

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

1-(4-bromophenyl)sulfonyl-2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 58200433) has the molecular formula C26H23BBrF2NO4S and a molecular weight of 574.25 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
PubChem CID58200433
Molecular FormulaC26H23BBrF2NO4S
Molecular Weight574.25 g/mol
Exact Mass573.06
IUPAC Name1-(4-bromophenyl)sulfonyl-2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCC1(C)OB(c2ccc3c(c2)cc(-c2c(F)cccc2F)n3S(=O)(=O)c2ccc(Br)cc2)OC1(C)C
InChIInChI=1S/C26H23BBrF2NO4S/c1-25(2)26(3,4)35-27(34-25)17-8-13-22-16(14-17)15-23(24-20(29)6-5-7-21(24)30)31(22)36(32,33)19-11-9-18(28)10-12-19/h5-15H,1-4H3
InChIKeyLVQCFWDEOPRJIT-UHFFFAOYSA-N
XLogP5.89
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.25
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(4-bromophenyl)sulfonyl-2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 58200433) is 1-(4-bromophenyl)sulfonyl-2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is CC1(C)OB(c2ccc3c(c2)cc(-c2c(F)cccc2F)n3S(=O)(=O)c2ccc(Br)cc2)OC1(C)C.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The InChIKey is LVQCFWDEOPRJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BBrF2NO4S/c1-25(2)26(3,4)35-27(34-25)17-8-13-22-16(14-17)15-23(24-20(29)6-5-7-21(24)30)31(22)36(32,33)19-11-9-18(28)10-12-19/h5-15H,1-4H3.
What are the key properties of 1-(4-bromophenyl)sulfonyl-2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
1-(4-bromophenyl)sulfonyl-2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 574.25 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 58200433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).