(2Z)-6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride

C22H22Cl2N4O5 — CID 86681927

IUPAC(2Z)-6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride
SMILESCl.Cl.O=C1/C(=C/c2c[nH]c3ccc([N+](=O)[O-])cc23)Oc2c1ccc(O)c2CN1CCNCC1
InChIInChI=1S/C22H20N4O5.2ClH/c27-19-4-2-15-21(28)20(31-22(15)17(19)12-25-7-5-23-6-8-25)9-13-11-24-18-3-1-14(26(29)30)10-16(13)18;;/h1-4,9-11,23-24,27H,5-8,12H2;2*1H/b20-9-;;
InChIKeyNRUWAHCKYMRVQE-DPCMBIKASA-N
MW493.35 g/mol
LogP3.65
Rot. Bonds4

About (2Z)-6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride

(2Z)-6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride (PubChem CID 86681927) has the molecular formula C22H22Cl2N4O5 and a molecular weight of 493.35 g/mol. Its IUPAC name is (2Z)-6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride.

Molecular Properties

Compound Name(2Z)-6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride
PubChem CID86681927
Molecular FormulaC22H22Cl2N4O5
Molecular Weight493.35 g/mol
Exact Mass492.10
IUPAC Name(2Z)-6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride
SMILESCl.Cl.O=C1/C(=C/c2c[nH]c3ccc([N+](=O)[O-])cc23)Oc2c1ccc(O)c2CN1CCNCC1
InChIInChI=1S/C22H20N4O5.2ClH/c27-19-4-2-15-21(28)20(31-22(15)17(19)12-25-7-5-23-6-8-25)9-13-11-24-18-3-1-14(26(29)30)10-16(13)18;;/h1-4,9-11,23-24,27H,5-8,12H2;2*1H/b20-9-;;
InChIKeyNRUWAHCKYMRVQE-DPCMBIKASA-N
XLogP3.65
TPSA120.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 53.65
H-Bond Donors ≤ 53
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(2Z)-6-hydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid
CID 71278492
(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
(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
6-hydroxy-2-[(4-nitrophenyl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 4897073
6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one
CID 71278728
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
3-[[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-1-methylindole-6-carboxylic acid
CID 71278518
6-hydroxy-2-(1H-indol-3-ylmethylidene)-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 4888450
2-[[1-(4-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 123699450
(2Z)-2-[(5-amino-3H-inden-1-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 160668750

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride?
The IUPAC name of (2Z)-6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride (CID 86681927) is (2Z)-6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride.
What is the SMILES notation for (2Z)-6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride?
The canonical SMILES for (2Z)-6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride is Cl.Cl.O=C1/C(=C/c2c[nH]c3ccc([N+](=O)[O-])cc23)Oc2c1ccc(O)c2CN1CCNCC1.
What is the InChIKey of (2Z)-6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride?
The InChIKey is NRUWAHCKYMRVQE-DPCMBIKASA-N. The full InChI is InChI=1S/C22H20N4O5.2ClH/c27-19-4-2-15-21(28)20(31-22(15)17(19)12-25-7-5-23-6-8-25)9-13-11-24-18-3-1-14(26(29)30)10-16(13)18;;/h1-4,9-11,23-24,27H,5-8,12H2;2*1H/b20-9-;;.
What are the key properties of (2Z)-6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride?
(2Z)-6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride has a molecular weight of 493.35 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride is sourced from PubChem (CID 86681927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).