ethyl 1-[[(2Z)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate

C26H26N2O5 — CID 86681910

IUPACethyl 1-[[(2Z)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2c(O)ccc3c2O/C(=C\c2c[nH]c4ccccc24)C3=O)C1
InChIInChI=1S/C26H26N2O5/c1-2-32-26(31)16-6-5-11-28(14-16)15-20-22(29)10-9-19-24(30)23(33-25(19)20)12-17-13-27-21-8-4-3-7-18(17)21/h3-4,7-10,12-13,16,27,29H,2,5-6,11,14-15H2,1H3/b23-12-
InChIKeyVNFKWRMPLBIPSX-FMCGGJTJSA-N
MW446.50 g/mol
LogP4.26
Rot. Bonds5

About ethyl 1-[[(2Z)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate

ethyl 1-[[(2Z)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate (PubChem CID 86681910) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is ethyl 1-[[(2Z)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[(2Z)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
PubChem CID86681910
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Nameethyl 1-[[(2Z)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2c(O)ccc3c2O/C(=C\c2c[nH]c4ccccc24)C3=O)C1
InChIInChI=1S/C26H26N2O5/c1-2-32-26(31)16-6-5-11-28(14-16)15-20-22(29)10-9-19-24(30)23(33-25(19)20)12-17-13-27-21-8-4-3-7-18(17)21/h3-4,7-10,12-13,16,27,29H,2,5-6,11,14-15H2,1H3/b23-12-
InChIKeyVNFKWRMPLBIPSX-FMCGGJTJSA-N
XLogP4.26
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.26
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 ethyl 1-[[(2Z)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-hydroxy-2-(1H-indol-3-ylmethylidene)-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 4888450
ethyl 1-[[(2Z)-6-hydroxy-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
CID 110275854
ethyl 1-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
CID 110275848
ethyl 1-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
CID 110275839
ethyl 1-[[(2Z)-6-hydroxy-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
CID 110275805
(2Z)-2-[(6-amino-1H-indol-3-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 86681948
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
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
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
ethyl 1-(naphthalen-1-ylmethyl)piperidine-3-carboxylate
CID 2838593
2-[(2-ethoxyphenyl)methylidene]-6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 163129299
(2E)-2-[(2-chlorophenyl)methylidene]-7-[(3,5-dimethylpiperidin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
CID 110275641

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[(2Z)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[[(2Z)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate (CID 86681910) is ethyl 1-[[(2Z)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[[(2Z)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[[(2Z)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2c(O)ccc3c2O/C(=C\c2c[nH]c4ccccc24)C3=O)C1.
What is the InChIKey of ethyl 1-[[(2Z)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate?
The InChIKey is VNFKWRMPLBIPSX-FMCGGJTJSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-2-32-26(31)16-6-5-11-28(14-16)15-20-22(29)10-9-19-24(30)23(33-25(19)20)12-17-13-27-21-8-4-3-7-18(17)21/h3-4,7-10,12-13,16,27,29H,2,5-6,11,14-15H2,1H3/b23-12-.
What are the key properties of ethyl 1-[[(2Z)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate?
ethyl 1-[[(2Z)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate has a molecular weight of 446.50 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[(2Z)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 86681910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).