tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate

C25H30N4O5S — CID 21027345

IUPACtert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate
SMILESCC(=O)Nc1ccc(S(=O)(=O)n2ccc3cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccc32)cc1
InChIInChI=1S/C25H30N4O5S/c1-18(30)26-20-5-8-22(9-6-20)35(32,33)29-12-11-19-17-21(7-10-23(19)29)27-13-15-28(16-14-27)24(31)34-25(2,3)4/h5-12,17H,13-16H2,1-4H3,(H,26,30)
InChIKeyWIWJPGXRVUTYEY-UHFFFAOYSA-N
MW498.61 g/mol
LogP3.89
Rot. Bonds4

About tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate

tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate (PubChem CID 21027345) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate
PubChem CID21027345
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Nametert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate
SMILESCC(=O)Nc1ccc(S(=O)(=O)n2ccc3cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccc32)cc1
InChIInChI=1S/C25H30N4O5S/c1-18(30)26-20-5-8-22(9-6-20)35(32,33)29-12-11-19-17-21(7-10-23(19)29)27-13-15-28(16-14-27)24(31)34-25(2,3)4/h5-12,17H,13-16H2,1-4H3,(H,26,30)
InChIKeyWIWJPGXRVUTYEY-UHFFFAOYSA-N
XLogP3.89
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate (CID 21027345) is tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate is CC(=O)Nc1ccc(S(=O)(=O)n2ccc3cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccc32)cc1.
What is the InChIKey of tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate?
The InChIKey is WIWJPGXRVUTYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-18(30)26-20-5-8-22(9-6-20)35(32,33)29-12-11-19-17-21(7-10-23(19)29)27-13-15-28(16-14-27)24(31)34-25(2,3)4/h5-12,17H,13-16H2,1-4H3,(H,26,30).
What are the key properties of tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate has a molecular weight of 498.61 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 21027345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).