tert-butyl 4-[1-(3-bromophenyl)sulfonyl-3-formylindol-5-yl]piperazine-1-carboxylate

C24H26BrN3O5S — CID 118648052

IUPACtert-butyl 4-[1-(3-bromophenyl)sulfonyl-3-formylindol-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)c(C=O)cn3S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C24H26BrN3O5S/c1-24(2,3)33-23(30)27-11-9-26(10-12-27)19-7-8-22-21(14-19)17(16-29)15-28(22)34(31,32)20-6-4-5-18(25)13-20/h4-8,13-16H,9-12H2,1-3H3
InChIKeyOQUWRDHSUSIWDF-UHFFFAOYSA-N
MW548.46 g/mol
LogP4.51
Rot. Bonds4

About tert-butyl 4-[1-(3-bromophenyl)sulfonyl-3-formylindol-5-yl]piperazine-1-carboxylate

tert-butyl 4-[1-(3-bromophenyl)sulfonyl-3-formylindol-5-yl]piperazine-1-carboxylate (PubChem CID 118648052) has the molecular formula C24H26BrN3O5S and a molecular weight of 548.46 g/mol. Its IUPAC name is tert-butyl 4-[1-(3-bromophenyl)sulfonyl-3-formylindol-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(3-bromophenyl)sulfonyl-3-formylindol-5-yl]piperazine-1-carboxylate
PubChem CID118648052
Molecular FormulaC24H26BrN3O5S
Molecular Weight548.46 g/mol
Exact Mass547.08
IUPAC Nametert-butyl 4-[1-(3-bromophenyl)sulfonyl-3-formylindol-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)c(C=O)cn3S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C24H26BrN3O5S/c1-24(2,3)33-23(30)27-11-9-26(10-12-27)19-7-8-22-21(14-19)17(16-29)15-28(22)34(31,32)20-6-4-5-18(25)13-20/h4-8,13-16H,9-12H2,1-3H3
InChIKeyOQUWRDHSUSIWDF-UHFFFAOYSA-N
XLogP4.51
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.46
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
tert-butyl 4-[(Z)-2-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-1-fluoroethenyl]-4-methylpiperidine-1-carboxylate
CID 138979315
tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618
tert-butyl 4-(3-formyl-1H-indol-5-yl)piperazine-1-carboxylate
CID 83972107
tert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate
CID 67044958
tert-butyl 4-[[1-(3-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate
CID 118648101
tert-butyl 4-[1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate
CID 171771805
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-[4-formyl-3-(hydroxymethyl)phenyl]piperazine-1-carboxylate
CID 170728639
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(3-bromophenyl)sulfonyl-3-formylindol-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(3-bromophenyl)sulfonyl-3-formylindol-5-yl]piperazine-1-carboxylate (CID 118648052) is tert-butyl 4-[1-(3-bromophenyl)sulfonyl-3-formylindol-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(3-bromophenyl)sulfonyl-3-formylindol-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(3-bromophenyl)sulfonyl-3-formylindol-5-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)c(C=O)cn3S(=O)(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of tert-butyl 4-[1-(3-bromophenyl)sulfonyl-3-formylindol-5-yl]piperazine-1-carboxylate?
The InChIKey is OQUWRDHSUSIWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O5S/c1-24(2,3)33-23(30)27-11-9-26(10-12-27)19-7-8-22-21(14-19)17(16-29)15-28(22)34(31,32)20-6-4-5-18(25)13-20/h4-8,13-16H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(3-bromophenyl)sulfonyl-3-formylindol-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-(3-bromophenyl)sulfonyl-3-formylindol-5-yl]piperazine-1-carboxylate has a molecular weight of 548.46 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(3-bromophenyl)sulfonyl-3-formylindol-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118648052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).