methyl 1-[(Z)-[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-3H-indene-5-carboxylate

C25H24N2O5 — CID 159256557

IUPACmethyl 1-[(Z)-[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-3H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC=C2/C=C1\Oc2c(ccc(O)c2CN2CCNCC2)C1=O
InChIInChI=1S/C25H24N2O5/c1-31-25(30)17-4-5-18-15(12-17)2-3-16(18)13-22-23(29)19-6-7-21(28)20(24(19)32-22)14-27-10-8-26-9-11-27/h3-7,12-13,26,28H,2,8-11,14H2,1H3/b22-13-
InChIKeyOPUFUEBWRAVYHH-XKZIYDEJSA-N
MW432.48 g/mol
LogP2.68
Rot. Bonds4

About methyl 1-[(Z)-[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-3H-indene-5-carboxylate

methyl 1-[(Z)-[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-3H-indene-5-carboxylate (PubChem CID 159256557) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is methyl 1-[(Z)-[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-3H-indene-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(Z)-[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-3H-indene-5-carboxylate
PubChem CID159256557
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Namemethyl 1-[(Z)-[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-3H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC=C2/C=C1\Oc2c(ccc(O)c2CN2CCNCC2)C1=O
InChIInChI=1S/C25H24N2O5/c1-31-25(30)17-4-5-18-15(12-17)2-3-16(18)13-22-23(29)19-6-7-21(28)20(24(19)32-22)14-27-10-8-26-9-11-27/h3-7,12-13,26,28H,2,8-11,14H2,1H3/b22-13-
InChIKeyOPUFUEBWRAVYHH-XKZIYDEJSA-N
XLogP2.68
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 1-[(Z)-[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-3H-indene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-2-[(5-amino-3H-inden-1-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 160668750
(2Z)-7-(1,4-diazepan-1-ylmethyl)-6-hydroxy-2-(3H-inden-1-ylmethylidene)-1-benzofuran-3-one
CID 161320110
methyl 4-[(Z)-[6-hydroxy-3-oxo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate
CID 7198000
3-[[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-1-methylindole-6-carboxylic acid
CID 71278518
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
(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
(2Z)-6-hydroxy-2-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride
CID 86681997
7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4833690
methyl 4-[(Z)-[6-hydroxy-3-oxo-7-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-benzofuran-2-ylidene]methyl]benzoate
CID 99981468
(2Z)-6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride
CID 86681927
2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
CID 7198119

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(Z)-[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-3H-indene-5-carboxylate?
The IUPAC name of methyl 1-[(Z)-[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-3H-indene-5-carboxylate (CID 159256557) is methyl 1-[(Z)-[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-3H-indene-5-carboxylate.
What is the SMILES notation for methyl 1-[(Z)-[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-3H-indene-5-carboxylate?
The canonical SMILES for methyl 1-[(Z)-[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-3H-indene-5-carboxylate is COC(=O)c1ccc2c(c1)CC=C2/C=C1\Oc2c(ccc(O)c2CN2CCNCC2)C1=O.
What is the InChIKey of methyl 1-[(Z)-[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-3H-indene-5-carboxylate?
The InChIKey is OPUFUEBWRAVYHH-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-31-25(30)17-4-5-18-15(12-17)2-3-16(18)13-22-23(29)19-6-7-21(28)20(24(19)32-22)14-27-10-8-26-9-11-27/h3-7,12-13,26,28H,2,8-11,14H2,1H3/b22-13-.
What are the key properties of methyl 1-[(Z)-[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-3H-indene-5-carboxylate?
methyl 1-[(Z)-[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-3H-indene-5-carboxylate has a molecular weight of 432.48 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(Z)-[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-3H-indene-5-carboxylate is sourced from PubChem (CID 159256557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).