benzyl 4-[3-formyl-1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate

C28H27N3O5S — CID 87356866

IUPACbenzyl 4-[3-formyl-1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(C=O)c3c(N4CCN(C(=O)OCc5ccccc5)CC4)cccc32)cc1
InChIInChI=1S/C28H27N3O5S/c1-21-10-12-24(13-11-21)37(34,35)31-18-23(19-32)27-25(8-5-9-26(27)31)29-14-16-30(17-15-29)28(33)36-20-22-6-3-2-4-7-22/h2-13,18-19H,14-17,20H2,1H3
InChIKeyRVROOTKGAUIACQ-UHFFFAOYSA-N
MW517.61 g/mol
LogP4.46
Rot. Bonds6

About benzyl 4-[3-formyl-1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate

benzyl 4-[3-formyl-1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate (PubChem CID 87356866) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is benzyl 4-[3-formyl-1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-formyl-1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate
PubChem CID87356866
Molecular FormulaC28H27N3O5S
Molecular Weight517.61 g/mol
Exact Mass517.17
IUPAC Namebenzyl 4-[3-formyl-1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(C=O)c3c(N4CCN(C(=O)OCc5ccccc5)CC4)cccc32)cc1
InChIInChI=1S/C28H27N3O5S/c1-21-10-12-24(13-11-21)37(34,35)31-18-23(19-32)27-25(8-5-9-26(27)31)29-14-16-30(17-15-29)28(33)36-20-22-6-3-2-4-7-22/h2-13,18-19H,14-17,20H2,1H3
InChIKeyRVROOTKGAUIACQ-UHFFFAOYSA-N
XLogP4.46
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-formyl-1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[3-formyl-1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate (CID 87356866) is benzyl 4-[3-formyl-1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-formyl-1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-formyl-1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate is Cc1ccc(S(=O)(=O)n2cc(C=O)c3c(N4CCN(C(=O)OCc5ccccc5)CC4)cccc32)cc1.
What is the InChIKey of benzyl 4-[3-formyl-1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate?
The InChIKey is RVROOTKGAUIACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-21-10-12-24(13-11-21)37(34,35)31-18-23(19-32)27-25(8-5-9-26(27)31)29-14-16-30(17-15-29)28(33)36-20-22-6-3-2-4-7-22/h2-13,18-19H,14-17,20H2,1H3.
What are the key properties of benzyl 4-[3-formyl-1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate?
benzyl 4-[3-formyl-1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate has a molecular weight of 517.61 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-formyl-1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 87356866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).