tert-butyl 4-[[(2Z)-6-hydroxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate

C34H35N3O7S — CID 86681964

IUPACtert-butyl 4-[[(2Z)-6-hydroxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(/C=C3\Oc4c(ccc(O)c4CN4CCN(C(=O)OC(C)(C)C)CC4)C3=O)c3ccccc32)cc1
InChIInChI=1S/C34H35N3O7S/c1-22-9-11-24(12-10-22)45(41,42)37-20-23(25-7-5-6-8-28(25)37)19-30-31(39)26-13-14-29(38)27(32(26)43-30)21-35-15-17-36(18-16-35)33(40)44-34(2,3)4/h5-14,19-20,38H,15-18,21H2,1-4H3/b30-19-
InChIKeyPCJBCIQTCLXEGB-FSGOGVSDSA-N
MW629.74 g/mol
LogP5.56
Rot. Bonds5

About tert-butyl 4-[[(2Z)-6-hydroxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[(2Z)-6-hydroxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate (PubChem CID 86681964) has the molecular formula C34H35N3O7S and a molecular weight of 629.74 g/mol. Its IUPAC name is tert-butyl 4-[[(2Z)-6-hydroxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2Z)-6-hydroxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
PubChem CID86681964
Molecular FormulaC34H35N3O7S
Molecular Weight629.74 g/mol
Exact Mass629.22
IUPAC Nametert-butyl 4-[[(2Z)-6-hydroxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(/C=C3\Oc4c(ccc(O)c4CN4CCN(C(=O)OC(C)(C)C)CC4)C3=O)c3ccccc32)cc1
InChIInChI=1S/C34H35N3O7S/c1-22-9-11-24(12-10-22)45(41,42)37-20-23(25-7-5-6-8-28(25)37)19-30-31(39)26-13-14-29(38)27(32(26)43-30)21-35-15-17-36(18-16-35)33(40)44-34(2,3)4/h5-14,19-20,38H,15-18,21H2,1-4H3/b30-19-
InChIKeyPCJBCIQTCLXEGB-FSGOGVSDSA-N
XLogP5.56
TPSA118.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.74
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[(2Z)-6-hydroxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

4-[[6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid
CID 71278768
tert-butyl 4-[[6-hydroxy-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
CID 123364934
6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 71278633
tert-butyl 4-[[6-hydroxy-3-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
CID 123838953
(2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride
CID 86681975
methyl 3-[(Z)-[6-hydroxy-7-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxo-1-benzofuran-2-ylidene]methyl]-1H-indole-6-carboxylate
CID 86681942
tert-butyl 4-[[6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
CID 123598665
tert-butyl 4-[[(2Z)-6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
CID 86682001
tert-butyl 4-[[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
CID 86681939
tert-butyl 4-[[(2Z)-2-[(6-amino-1H-indol-3-yl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
CID 86681946
(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 35493918
3-[[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-1-methylindole-6-carboxylic acid
CID 71278518

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2Z)-6-hydroxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2Z)-6-hydroxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate (CID 86681964) is tert-butyl 4-[[(2Z)-6-hydroxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2Z)-6-hydroxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2Z)-6-hydroxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate is Cc1ccc(S(=O)(=O)n2cc(/C=C3\Oc4c(ccc(O)c4CN4CCN(C(=O)OC(C)(C)C)CC4)C3=O)c3ccccc32)cc1.
What is the InChIKey of tert-butyl 4-[[(2Z)-6-hydroxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate?
The InChIKey is PCJBCIQTCLXEGB-FSGOGVSDSA-N. The full InChI is InChI=1S/C34H35N3O7S/c1-22-9-11-24(12-10-22)45(41,42)37-20-23(25-7-5-6-8-28(25)37)19-30-31(39)26-13-14-29(38)27(32(26)43-30)21-35-15-17-36(18-16-35)33(40)44-34(2,3)4/h5-14,19-20,38H,15-18,21H2,1-4H3/b30-19-.
What are the key properties of tert-butyl 4-[[(2Z)-6-hydroxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[(2Z)-6-hydroxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate has a molecular weight of 629.74 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2Z)-6-hydroxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 86681964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).