4-[[(2Z)-6-hydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid

C23H20N4O7 — CID 71278492

IUPAC4-[[(2Z)-6-hydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid
SMILESO=C1/C(=C/c2c[nH]c3cc([N+](=O)[O-])ccc23)Oc2c1ccc(O)c2CN1CCN(C(=O)O)CC1
InChIInChI=1S/C23H20N4O7/c28-19-4-3-16-21(29)20(9-13-11-24-18-10-14(27(32)33)1-2-15(13)18)34-22(16)17(19)12-25-5-7-26(8-6-25)23(30)31/h1-4,9-11,24,28H,5-8,12H2,(H,30,31)/b20-9-
InChIKeyPGWMKPHFMIRZHE-UKWGHVSLSA-N
MW464.43 g/mol
LogP3.19
Rot. Bonds4

About 4-[[(2Z)-6-hydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid

4-[[(2Z)-6-hydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid (PubChem CID 71278492) has the molecular formula C23H20N4O7 and a molecular weight of 464.43 g/mol. Its IUPAC name is 4-[[(2Z)-6-hydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2Z)-6-hydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid
PubChem CID71278492
Molecular FormulaC23H20N4O7
Molecular Weight464.43 g/mol
Exact Mass464.13
IUPAC Name4-[[(2Z)-6-hydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid
SMILESO=C1/C(=C/c2c[nH]c3cc([N+](=O)[O-])ccc23)Oc2c1ccc(O)c2CN1CCN(C(=O)O)CC1
InChIInChI=1S/C23H20N4O7/c28-19-4-3-16-21(29)20(9-13-11-24-18-10-14(27(32)33)1-2-15(13)18)34-22(16)17(19)12-25-5-7-26(8-6-25)23(30)31/h1-4,9-11,24,28H,5-8,12H2,(H,30,31)/b20-9-
InChIKeyPGWMKPHFMIRZHE-UKWGHVSLSA-N
XLogP3.19
TPSA149.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 53.19
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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Frequently Asked Questions

What is the IUPAC name of 4-[[(2Z)-6-hydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 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) is 4-[[(2Z)-6-hydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[(2Z)-6-hydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[(2Z)-6-hydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid is O=C1/C(=C/c2c[nH]c3cc([N+](=O)[O-])ccc23)Oc2c1ccc(O)c2CN1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[[(2Z)-6-hydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid?
The InChIKey is PGWMKPHFMIRZHE-UKWGHVSLSA-N. The full InChI is InChI=1S/C23H20N4O7/c28-19-4-3-16-21(29)20(9-13-11-24-18-10-14(27(32)33)1-2-15(13)18)34-22(16)17(19)12-25-5-7-26(8-6-25)23(30)31/h1-4,9-11,24,28H,5-8,12H2,(H,30,31)/b20-9-.
What are the key properties of 4-[[(2Z)-6-hydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid?
4-[[(2Z)-6-hydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid has a molecular weight of 464.43 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2Z)-6-hydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 71278492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).