(2Z)-2-[(5-amino-3H-inden-1-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one

C23H23N3O3 — CID 160668750

IUPAC(2Z)-2-[(5-amino-3H-inden-1-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
SMILESNc1ccc2c(c1)CC=C2/C=C1\Oc2c(ccc(O)c2CN2CCNCC2)C1=O
InChIInChI=1S/C23H23N3O3/c24-16-3-4-17-14(11-16)1-2-15(17)12-21-22(28)18-5-6-20(27)19(23(18)29-21)13-26-9-7-25-8-10-26/h2-6,11-12,25,27H,1,7-10,13,24H2/b21-12-
InChIKeyXCMONRZJBWZISG-MTJSOVHGSA-N
MW389.46 g/mol
LogP2.48
Rot. Bonds3

About (2Z)-2-[(5-amino-3H-inden-1-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one

(2Z)-2-[(5-amino-3H-inden-1-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one (PubChem CID 160668750) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is (2Z)-2-[(5-amino-3H-inden-1-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(5-amino-3H-inden-1-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
PubChem CID160668750
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name(2Z)-2-[(5-amino-3H-inden-1-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
SMILESNc1ccc2c(c1)CC=C2/C=C1\Oc2c(ccc(O)c2CN2CCNCC2)C1=O
InChIInChI=1S/C23H23N3O3/c24-16-3-4-17-14(11-16)1-2-15(17)12-21-22(28)18-5-6-20(27)19(23(18)29-21)13-26-9-7-25-8-10-26/h2-6,11-12,25,27H,1,7-10,13,24H2/b21-12-
InChIKeyXCMONRZJBWZISG-MTJSOVHGSA-N
XLogP2.48
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2Z)-2-[(5-amino-3H-inden-1-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[(Z)-[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-3H-indene-5-carboxylate
CID 159256557
(2Z)-7-(1,4-diazepan-1-ylmethyl)-6-hydroxy-2-(3H-inden-1-ylmethylidene)-1-benzofuran-3-one
CID 161320110
(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
3-[[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-1-methylindole-6-carboxylic acid
CID 71278518
(2Z)-6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride
CID 86681927
(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
(2E)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-one
CID 2034533
2-(furan-2-ylmethylidene)-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 4890241
7-(azepan-1-ylmethyl)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one
CID 4899614
(2Z)-6-hydroxy-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride
CID 86682002
2-[[1-(2,6-dichlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 123829725

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5-amino-3H-inden-1-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(5-amino-3H-inden-1-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one (CID 160668750) is (2Z)-2-[(5-amino-3H-inden-1-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(5-amino-3H-inden-1-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(5-amino-3H-inden-1-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one is Nc1ccc2c(c1)CC=C2/C=C1\Oc2c(ccc(O)c2CN2CCNCC2)C1=O.
What is the InChIKey of (2Z)-2-[(5-amino-3H-inden-1-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one?
The InChIKey is XCMONRZJBWZISG-MTJSOVHGSA-N. The full InChI is InChI=1S/C23H23N3O3/c24-16-3-4-17-14(11-16)1-2-15(17)12-21-22(28)18-5-6-20(27)19(23(18)29-21)13-26-9-7-25-8-10-26/h2-6,11-12,25,27H,1,7-10,13,24H2/b21-12-.
What are the key properties of (2Z)-2-[(5-amino-3H-inden-1-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one?
(2Z)-2-[(5-amino-3H-inden-1-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one has a molecular weight of 389.46 g/mol, XLogP of 2.48, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5-amino-3H-inden-1-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one is sourced from PubChem (CID 160668750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).