5-(bromomethyl)-3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonylindole

C18H16BrF2NO2S — CID 57386816

IUPAC5-(bromomethyl)-3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2cc(CC(F)F)c3cc(CBr)ccc32)cc1
InChIInChI=1S/C18H16BrF2NO2S/c1-12-2-5-15(6-3-12)25(23,24)22-11-14(9-18(20)21)16-8-13(10-19)4-7-17(16)22/h2-8,11,18H,9-10H2,1H3
InChIKeyLPAKUHPCNAPNMW-UHFFFAOYSA-N
MW428.30 g/mol
LogP4.89
Rot. Bonds5

About 5-(bromomethyl)-3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonylindole

5-(bromomethyl)-3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonylindole (PubChem CID 57386816) has the molecular formula C18H16BrF2NO2S and a molecular weight of 428.30 g/mol. Its IUPAC name is 5-(bromomethyl)-3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name5-(bromomethyl)-3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonylindole
PubChem CID57386816
Molecular FormulaC18H16BrF2NO2S
Molecular Weight428.30 g/mol
Exact Mass427.01
IUPAC Name5-(bromomethyl)-3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2cc(CC(F)F)c3cc(CBr)ccc32)cc1
InChIInChI=1S/C18H16BrF2NO2S/c1-12-2-5-15(6-3-12)25(23,24)22-11-14(9-18(20)21)16-8-13(10-19)4-7-17(16)22/h2-8,11,18H,9-10H2,1H3
InChIKeyLPAKUHPCNAPNMW-UHFFFAOYSA-N
XLogP4.89
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.30
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 5-(bromomethyl)-3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonylindole (CID 57386816) is 5-(bromomethyl)-3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 5-(bromomethyl)-3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 5-(bromomethyl)-3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonylindole is Cc1ccc(S(=O)(=O)n2cc(CC(F)F)c3cc(CBr)ccc32)cc1.
What is the InChIKey of 5-(bromomethyl)-3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonylindole?
The InChIKey is LPAKUHPCNAPNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF2NO2S/c1-12-2-5-15(6-3-12)25(23,24)22-11-14(9-18(20)21)16-8-13(10-19)4-7-17(16)22/h2-8,11,18H,9-10H2,1H3.
What are the key properties of 5-(bromomethyl)-3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonylindole?
5-(bromomethyl)-3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonylindole has a molecular weight of 428.30 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 57386816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).