tert-butyl 4-[[5-(3,5-dimethylphenoxy)-1H-indol-6-yl]sulfonyl]piperazine-1-carboxylate

C25H31N3O5S — CID 59260732

IUPACtert-butyl 4-[[5-(3,5-dimethylphenoxy)-1H-indol-6-yl]sulfonyl]piperazine-1-carboxylate
SMILESCc1cc(C)cc(Oc2cc3cc[nH]c3cc2S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C25H31N3O5S/c1-17-12-18(2)14-20(13-17)32-22-15-19-6-7-26-21(19)16-23(22)34(30,31)28-10-8-27(9-11-28)24(29)33-25(3,4)5/h6-7,12-16,26H,8-11H2,1-5H3
InChIKeyJECGTFYIDZAKOE-UHFFFAOYSA-N
MW485.61 g/mol
LogP4.82
Rot. Bonds4

About tert-butyl 4-[[5-(3,5-dimethylphenoxy)-1H-indol-6-yl]sulfonyl]piperazine-1-carboxylate

tert-butyl 4-[[5-(3,5-dimethylphenoxy)-1H-indol-6-yl]sulfonyl]piperazine-1-carboxylate (PubChem CID 59260732) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is tert-butyl 4-[[5-(3,5-dimethylphenoxy)-1H-indol-6-yl]sulfonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(3,5-dimethylphenoxy)-1H-indol-6-yl]sulfonyl]piperazine-1-carboxylate
PubChem CID59260732
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Nametert-butyl 4-[[5-(3,5-dimethylphenoxy)-1H-indol-6-yl]sulfonyl]piperazine-1-carboxylate
SMILESCc1cc(C)cc(Oc2cc3cc[nH]c3cc2S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C25H31N3O5S/c1-17-12-18(2)14-20(13-17)32-22-15-19-6-7-26-21(19)16-23(22)34(30,31)28-10-8-27(9-11-28)24(29)33-25(3,4)5/h6-7,12-16,26H,8-11H2,1-5H3
InChIKeyJECGTFYIDZAKOE-UHFFFAOYSA-N
XLogP4.82
TPSA91.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[5-(3,5-dimethylphenoxy)-1H-indol-6-yl]sulfonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(1H-indol-6-ylsulfonyl)piperazine-1-carboxylate
CID 69231502
ethane;4-(3-hydroxy-5-methylphenoxy)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
CID 142218969
tert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 59152078
tert-butyl 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylate
CID 58901777
tert-butyl 4-[2-(3,5-dichlorophenoxy)-5-(dimethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 59260784
tert-butyl 3-[(6-fluoro-1H-indol-5-yl)oxy]azetidine-1-carboxylate
CID 176913405
tert-butyl 4-[5-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(3,5-dimethylphenoxy)phenyl]sulfonylpiperazine-1-carboxylate;3-[5-[4-(3,5-dimethylphenoxy)-3-piperazin-1-ylsulfonylphenyl]tetrazol-1-yl]propanenitrile;formonitrile;hydrochloride
CID 157327939
tert-butyl 4-[(6-ethenyl-2-methyl-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 170143969
tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylate
CID 18761390
tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate
CID 46743486
4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
CID 45328397
tert-butyl 4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate
CID 170143798

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(3,5-dimethylphenoxy)-1H-indol-6-yl]sulfonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-(3,5-dimethylphenoxy)-1H-indol-6-yl]sulfonyl]piperazine-1-carboxylate (CID 59260732) is tert-butyl 4-[[5-(3,5-dimethylphenoxy)-1H-indol-6-yl]sulfonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-(3,5-dimethylphenoxy)-1H-indol-6-yl]sulfonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-(3,5-dimethylphenoxy)-1H-indol-6-yl]sulfonyl]piperazine-1-carboxylate is Cc1cc(C)cc(Oc2cc3cc[nH]c3cc2S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[[5-(3,5-dimethylphenoxy)-1H-indol-6-yl]sulfonyl]piperazine-1-carboxylate?
The InChIKey is JECGTFYIDZAKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-17-12-18(2)14-20(13-17)32-22-15-19-6-7-26-21(19)16-23(22)34(30,31)28-10-8-27(9-11-28)24(29)33-25(3,4)5/h6-7,12-16,26H,8-11H2,1-5H3.
What are the key properties of tert-butyl 4-[[5-(3,5-dimethylphenoxy)-1H-indol-6-yl]sulfonyl]piperazine-1-carboxylate?
tert-butyl 4-[[5-(3,5-dimethylphenoxy)-1H-indol-6-yl]sulfonyl]piperazine-1-carboxylate has a molecular weight of 485.61 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(3,5-dimethylphenoxy)-1H-indol-6-yl]sulfonyl]piperazine-1-carboxylate is sourced from PubChem (CID 59260732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).