5-bromo-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindole

C21H15BrFNO2S — CID 132573373

IUPAC5-bromo-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(F)cc3)c3cc(Br)ccc32)cc1
InChIInChI=1S/C21H15BrFNO2S/c1-14-2-9-18(10-3-14)27(25,26)24-13-20(15-4-7-17(23)8-5-15)19-12-16(22)6-11-21(19)24/h2-13H,1H3
InChIKeyISXODCSSEPOUIR-UHFFFAOYSA-N
MW444.33 g/mol
LogP5.76
Rot. Bonds3

About 5-bromo-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindole

5-bromo-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindole (PubChem CID 132573373) has the molecular formula C21H15BrFNO2S and a molecular weight of 444.33 g/mol. Its IUPAC name is 5-bromo-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name5-bromo-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindole
PubChem CID132573373
Molecular FormulaC21H15BrFNO2S
Molecular Weight444.33 g/mol
Exact Mass443.00
IUPAC Name5-bromo-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(F)cc3)c3cc(Br)ccc32)cc1
InChIInChI=1S/C21H15BrFNO2S/c1-14-2-9-18(10-3-14)27(25,26)24-13-20(15-4-7-17(23)8-5-15)19-12-16(22)6-11-21(19)24/h2-13H,1H3
InChIKeyISXODCSSEPOUIR-UHFFFAOYSA-N
XLogP5.76
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.33
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-1-(4-methylphenyl)sulfonyl-3-pyrimidin-5-ylindole
CID 10002663
3,8-dibromo-5,10-bis-(4-methylphenyl)sulfonylindolo[3,2-b]indole
CID 139048804
5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 141325151
5-bromo-1-(4-methylphenyl)sulfonylindole
CID 11954618
5-bromo-3-(2-fluoro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 135238468
6-bromo-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)-2-pyridinyl]indole
CID 101101781
[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanamine
CID 66778359
[(1S,2S)-2-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]cyclopropyl]methanol
CID 23518915
[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate
CID 59699753
5-bromo-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-amine
CID 175823133
1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylindole-5-carbonitrile
CID 142472277
3-bromo-5,7-difluoro-1-(4-methylphenyl)sulfonylindole
CID 118871807

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 5-bromo-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindole (CID 132573373) is 5-bromo-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 5-bromo-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 5-bromo-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindole is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(F)cc3)c3cc(Br)ccc32)cc1.
What is the InChIKey of 5-bromo-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindole?
The InChIKey is ISXODCSSEPOUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrFNO2S/c1-14-2-9-18(10-3-14)27(25,26)24-13-20(15-4-7-17(23)8-5-15)19-12-16(22)6-11-21(19)24/h2-13H,1H3.
What are the key properties of 5-bromo-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindole?
5-bromo-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindole has a molecular weight of 444.33 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 132573373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).