4-bromo-3-(2,2-dibromoethenyl)-1-(4-methylphenyl)sulfonylindole

C17H12Br3NO2S — CID 53375363

IUPAC4-bromo-3-(2,2-dibromoethenyl)-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2cc(C=C(Br)Br)c3c(Br)cccc32)cc1
InChIInChI=1S/C17H12Br3NO2S/c1-11-5-7-13(8-6-11)24(22,23)21-10-12(9-16(19)20)17-14(18)3-2-4-15(17)21/h2-10H,1H3
InChIKeyARCGSWMTDVFXLN-UHFFFAOYSA-N
MW534.07 g/mol
LogP6.04
Rot. Bonds3

About 4-bromo-3-(2,2-dibromoethenyl)-1-(4-methylphenyl)sulfonylindole

4-bromo-3-(2,2-dibromoethenyl)-1-(4-methylphenyl)sulfonylindole (PubChem CID 53375363) has the molecular formula C17H12Br3NO2S and a molecular weight of 534.07 g/mol. Its IUPAC name is 4-bromo-3-(2,2-dibromoethenyl)-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name4-bromo-3-(2,2-dibromoethenyl)-1-(4-methylphenyl)sulfonylindole
PubChem CID53375363
Molecular FormulaC17H12Br3NO2S
Molecular Weight534.07 g/mol
Exact Mass530.81
IUPAC Name4-bromo-3-(2,2-dibromoethenyl)-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2cc(C=C(Br)Br)c3c(Br)cccc32)cc1
InChIInChI=1S/C17H12Br3NO2S/c1-11-5-7-13(8-6-11)24(22,23)21-10-12(9-16(19)20)17-14(18)3-2-4-15(17)21/h2-10H,1H3
InChIKeyARCGSWMTDVFXLN-UHFFFAOYSA-N
XLogP6.04
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.07
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (E)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate
CID 15508375
3-bromo-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindole
CID 11280729
5-[[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde
CID 138970193
methyl 3-[acetyl(prop-2-enyl)amino]-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
CID 101487409
N,N-dimethyl-N'-[(E)-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]methylideneamino]methanimidamide
CID 118727445
1-(4-methylphenyl)sulfonylindole-4-carbaldehyde
CID 13115093
3-[(1E,3E)-3-methylpenta-1,3-dienyl]-1-(4-methylphenyl)sulfonylindole
CID 102180391
2-cyano-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide
CID 4249308
(Z)-2-cyano-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide
CID 2372285
(E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one
CID 16751450
3-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde
CID 15541239
1-(4-bromophenyl)sulfonylindole-3-carbaldehyde
CID 87179756

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2,2-dibromoethenyl)-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 4-bromo-3-(2,2-dibromoethenyl)-1-(4-methylphenyl)sulfonylindole (CID 53375363) is 4-bromo-3-(2,2-dibromoethenyl)-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 4-bromo-3-(2,2-dibromoethenyl)-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 4-bromo-3-(2,2-dibromoethenyl)-1-(4-methylphenyl)sulfonylindole is Cc1ccc(S(=O)(=O)n2cc(C=C(Br)Br)c3c(Br)cccc32)cc1.
What is the InChIKey of 4-bromo-3-(2,2-dibromoethenyl)-1-(4-methylphenyl)sulfonylindole?
The InChIKey is ARCGSWMTDVFXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br3NO2S/c1-11-5-7-13(8-6-11)24(22,23)21-10-12(9-16(19)20)17-14(18)3-2-4-15(17)21/h2-10H,1H3.
What are the key properties of 4-bromo-3-(2,2-dibromoethenyl)-1-(4-methylphenyl)sulfonylindole?
4-bromo-3-(2,2-dibromoethenyl)-1-(4-methylphenyl)sulfonylindole has a molecular weight of 534.07 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2,2-dibromoethenyl)-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 53375363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).