2,6-dibromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indole

C16H10Br2F3NO2SSe — CID 175472341

IUPAC2,6-dibromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indole
SMILESCc1ccc(S(=O)(=O)n2c(Br)c([Se]C(F)(F)F)c3ccc(Br)cc32)cc1
InChIInChI=1S/C16H10Br2F3NO2SSe/c1-9-2-5-11(6-3-9)25(23,24)22-13-8-10(17)4-7-12(13)14(15(22)18)26-16(19,20)21/h2-8H,1H3
InChIKeyRPLWQYYCYIFKKT-UHFFFAOYSA-N
MW576.09 g/mol
LogP4.56
Rot. Bonds3

About 2,6-dibromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indole

2,6-dibromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indole (PubChem CID 175472341) has the molecular formula C16H10Br2F3NO2SSe and a molecular weight of 576.09 g/mol. Its IUPAC name is 2,6-dibromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indole.

Molecular Properties

Compound Name2,6-dibromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indole
PubChem CID175472341
Molecular FormulaC16H10Br2F3NO2SSe
Molecular Weight576.09 g/mol
Exact Mass574.79
IUPAC Name2,6-dibromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indole
SMILESCc1ccc(S(=O)(=O)n2c(Br)c([Se]C(F)(F)F)c3ccc(Br)cc32)cc1
InChIInChI=1S/C16H10Br2F3NO2SSe/c1-9-2-5-11(6-3-9)25(23,24)22-13-8-10(17)4-7-12(13)14(15(22)18)26-16(19,20)21/h2-8H,1H3
InChIKeyRPLWQYYCYIFKKT-UHFFFAOYSA-N
XLogP4.56
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.09
LogP ≤ 54.56
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 2,6-dibromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indole?
The IUPAC name of 2,6-dibromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indole (CID 175472341) is 2,6-dibromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indole.
What is the SMILES notation for 2,6-dibromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indole?
The canonical SMILES for 2,6-dibromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indole is Cc1ccc(S(=O)(=O)n2c(Br)c([Se]C(F)(F)F)c3ccc(Br)cc32)cc1.
What is the InChIKey of 2,6-dibromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indole?
The InChIKey is RPLWQYYCYIFKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Br2F3NO2SSe/c1-9-2-5-11(6-3-9)25(23,24)22-13-8-10(17)4-7-12(13)14(15(22)18)26-16(19,20)21/h2-8H,1H3.
What are the key properties of 2,6-dibromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indole?
2,6-dibromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indole has a molecular weight of 576.09 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethylselanyl)indole is sourced from PubChem (CID 175472341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).