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

C28H31N3O5 — CID 123364934

IUPACtert-butyl 4-[[6-hydroxy-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
SMILESCc1[nH]c2ccccc2c1C=C1Oc2c(ccc(O)c2CN2CCN(C(=O)OC(C)(C)C)CC2)C1=O
InChIInChI=1S/C28H31N3O5/c1-17-20(18-7-5-6-8-22(18)29-17)15-24-25(33)19-9-10-23(32)21(26(19)35-24)16-30-11-13-31(14-12-30)27(34)36-28(2,3)4/h5-10,15,29,32H,11-14,16H2,1-4H3
InChIKeyBUBZGLOKHUIJID-UHFFFAOYSA-N
MW489.57 g/mol
LogP4.85
Rot. Bonds3

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

tert-butyl 4-[[6-hydroxy-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate (PubChem CID 123364934) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is tert-butyl 4-[[6-hydroxy-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-hydroxy-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
PubChem CID123364934
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Nametert-butyl 4-[[6-hydroxy-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
SMILESCc1[nH]c2ccccc2c1C=C1Oc2c(ccc(O)c2CN2CCN(C(=O)OC(C)(C)C)CC2)C1=O
InChIInChI=1S/C28H31N3O5/c1-17-20(18-7-5-6-8-22(18)29-17)15-24-25(33)19-9-10-23(32)21(26(19)35-24)16-30-11-13-31(14-12-30)27(34)36-28(2,3)4/h5-10,15,29,32H,11-14,16H2,1-4H3
InChIKeyBUBZGLOKHUIJID-UHFFFAOYSA-N
XLogP4.85
TPSA95.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.85
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'}

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Related Compounds

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
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-[[(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
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
2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
CID 7198119
ethyl 1-[[(2Z)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
CID 86681910
(2E)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-one
CID 2034533
7-(azepan-1-ylmethyl)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one
CID 4899614
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-hydroxy-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[[6-hydroxy-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-hydroxy-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-hydroxy-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate is Cc1[nH]c2ccccc2c1C=C1Oc2c(ccc(O)c2CN2CCN(C(=O)OC(C)(C)C)CC2)C1=O.
What is the InChIKey of tert-butyl 4-[[6-hydroxy-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate?
The InChIKey is BUBZGLOKHUIJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-17-20(18-7-5-6-8-22(18)29-17)15-24-25(33)19-9-10-23(32)21(26(19)35-24)16-30-11-13-31(14-12-30)27(34)36-28(2,3)4/h5-10,15,29,32H,11-14,16H2,1-4H3.
What are the key properties of tert-butyl 4-[[6-hydroxy-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[6-hydroxy-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate has a molecular weight of 489.57 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-hydroxy-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 123364934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).