5-[[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde

C28H25BrN2O5S2 — CID 138970193

IUPAC5-[[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2CC(C=O)=CC2Cc2cn(S(=O)(=O)c3ccc(C)cc3)c3cccc(Br)c23)cc1
InChIInChI=1S/C28H25BrN2O5S2/c1-19-6-10-24(11-7-19)37(33,34)30-16-21(18-32)14-23(30)15-22-17-31(27-5-3-4-26(29)28(22)27)38(35,36)25-12-8-20(2)9-13-25/h3-14,17-18,23H,15-16H2,1-2H3
InChIKeyKTKWOELDZRYURY-UHFFFAOYSA-N
MW613.56 g/mol
LogP5.00
Rot. Bonds7

About 5-[[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde

5-[[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde (PubChem CID 138970193) has the molecular formula C28H25BrN2O5S2 and a molecular weight of 613.56 g/mol. Its IUPAC name is 5-[[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde.

Molecular Properties

Compound Name5-[[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde
PubChem CID138970193
Molecular FormulaC28H25BrN2O5S2
Molecular Weight613.56 g/mol
Exact Mass612.04
IUPAC Name5-[[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2CC(C=O)=CC2Cc2cn(S(=O)(=O)c3ccc(C)cc3)c3cccc(Br)c23)cc1
InChIInChI=1S/C28H25BrN2O5S2/c1-19-6-10-24(11-7-19)37(33,34)30-16-21(18-32)14-23(30)15-22-17-31(27-5-3-4-26(29)28(22)27)38(35,36)25-12-8-20(2)9-13-25/h3-14,17-18,23H,15-16H2,1-2H3
InChIKeyKTKWOELDZRYURY-UHFFFAOYSA-N
XLogP5.00
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.56
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindole
CID 11280729
4-bromo-3-(2,2-dibromoethenyl)-1-(4-methylphenyl)sulfonylindole
CID 53375363
5-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde
CID 102055855
(2S)-1-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-4-[(2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazinan-5-yl]but-3-yn-2-ol
CID 53232076
4-bromo-1-(4-fluorophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10004719
7-bromo-3-ethyl-1-(4-methylphenyl)sulfonylindole
CID 173164693
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
CID 11467213
4-ethenyl-2-hex-5-enyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102462603
benzyl 4-[3-formyl-1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate
CID 87356866
(6S)-6-(4-bromophenyl)-5-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine-3-carbaldehyde
CID 101466239
methyl 3-[acetyl(prop-2-enyl)amino]-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
CID 101487409
3-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde
CID 15541239

Frequently Asked Questions

What is the IUPAC name of 5-[[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde?
The IUPAC name of 5-[[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde (CID 138970193) is 5-[[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde.
What is the SMILES notation for 5-[[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde?
The canonical SMILES for 5-[[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde is Cc1ccc(S(=O)(=O)N2CC(C=O)=CC2Cc2cn(S(=O)(=O)c3ccc(C)cc3)c3cccc(Br)c23)cc1.
What is the InChIKey of 5-[[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde?
The InChIKey is KTKWOELDZRYURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN2O5S2/c1-19-6-10-24(11-7-19)37(33,34)30-16-21(18-32)14-23(30)15-22-17-31(27-5-3-4-26(29)28(22)27)38(35,36)25-12-8-20(2)9-13-25/h3-14,17-18,23H,15-16H2,1-2H3.
What are the key properties of 5-[[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde?
5-[[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde has a molecular weight of 613.56 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde is sourced from PubChem (CID 138970193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).