tert-butyl 4-[[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate

C27H28BrN3O5 — CID 86681939

IUPACtert-butyl 4-[[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2c(O)ccc3c2O/C(=C\c2c[nH]c4ccc(Br)cc24)C3=O)CC1
InChIInChI=1S/C27H28BrN3O5/c1-27(2,3)36-26(34)31-10-8-30(9-11-31)15-20-22(32)7-5-18-24(33)23(35-25(18)20)12-16-14-29-21-6-4-17(28)13-19(16)21/h4-7,12-14,29,32H,8-11,15H2,1-3H3/b23-12-
InChIKeyBMQIEOKUIRZBSZ-FMCGGJTJSA-N
MW554.44 g/mol
LogP5.30
Rot. Bonds3

About tert-butyl 4-[[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate (PubChem CID 86681939) has the molecular formula C27H28BrN3O5 and a molecular weight of 554.44 g/mol. Its IUPAC name is tert-butyl 4-[[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
PubChem CID86681939
Molecular FormulaC27H28BrN3O5
Molecular Weight554.44 g/mol
Exact Mass553.12
IUPAC Nametert-butyl 4-[[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2c(O)ccc3c2O/C(=C\c2c[nH]c4ccc(Br)cc24)C3=O)CC1
InChIInChI=1S/C27H28BrN3O5/c1-27(2,3)36-26(34)31-10-8-30(9-11-31)15-20-22(32)7-5-18-24(33)23(35-25(18)20)12-16-14-29-21-6-4-17(28)13-19(16)21/h4-7,12-14,29,32H,8-11,15H2,1-3H3/b23-12-
InChIKeyBMQIEOKUIRZBSZ-FMCGGJTJSA-N
XLogP5.30
TPSA95.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.44
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-2-[(5-bromo-1H-indol-3-yl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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
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-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
CID 123838953
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-[[6-hydroxy-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
CID 123364934
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
(2Z)-6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride
CID 86681927
(2Z)-2-[(6-amino-1H-indol-3-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 86681948
(2Z)-6-hydroxy-2-[(4-hydroxy-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 86681924
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-carboxylic acid
CID 71278615
ethyl 1-[[(2Z)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
CID 86681910

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2c(O)ccc3c2O/C(=C\c2c[nH]c4ccc(Br)cc24)C3=O)CC1.
What is the InChIKey of tert-butyl 4-[[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate?
The InChIKey is BMQIEOKUIRZBSZ-FMCGGJTJSA-N. The full InChI is InChI=1S/C27H28BrN3O5/c1-27(2,3)36-26(34)31-10-8-30(9-11-31)15-20-22(32)7-5-18-24(33)23(35-25(18)20)12-16-14-29-21-6-4-17(28)13-19(16)21/h4-7,12-14,29,32H,8-11,15H2,1-3H3/b23-12-.
What are the key properties of tert-butyl 4-[[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate has a molecular weight of 554.44 g/mol, XLogP of 5.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 86681939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).