4-[[(2Z)-6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid

C28H24N4O5 — CID 71278615

IUPAC4-[[(2Z)-6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid
SMILESO=C1/C(=C/c2c[nH]c3nc(-c4ccccc4)ccc23)Oc2c1ccc(O)c2CN1CCN(C(=O)O)CC1
InChIInChI=1S/C28H24N4O5/c33-23-9-7-20-25(34)24(37-26(20)21(23)16-31-10-12-32(13-11-31)28(35)36)14-18-15-29-27-19(18)6-8-22(30-27)17-4-2-1-3-5-17/h1-9,14-15,33H,10-13,16H2,(H,29,30)(H,35,36)/b24-14-
InChIKeyPHJCLDATHMXWMK-OYKKKHCWSA-N
MW496.52 g/mol
LogP4.35
Rot. Bonds4

About 4-[[(2Z)-6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid

4-[[(2Z)-6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid (PubChem CID 71278615) has the molecular formula C28H24N4O5 and a molecular weight of 496.52 g/mol. Its IUPAC name is 4-[[(2Z)-6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2Z)-6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid
PubChem CID71278615
Molecular FormulaC28H24N4O5
Molecular Weight496.52 g/mol
Exact Mass496.17
IUPAC Name4-[[(2Z)-6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid
SMILESO=C1/C(=C/c2c[nH]c3nc(-c4ccccc4)ccc23)Oc2c1ccc(O)c2CN1CCN(C(=O)O)CC1
InChIInChI=1S/C28H24N4O5/c33-23-9-7-20-25(34)24(37-26(20)21(23)16-31-10-12-32(13-11-31)28(35)36)14-18-15-29-27-19(18)6-8-22(30-27)17-4-2-1-3-5-17/h1-9,14-15,33H,10-13,16H2,(H,29,30)(H,35,36)/b24-14-
InChIKeyPHJCLDATHMXWMK-OYKKKHCWSA-N
XLogP4.35
TPSA118.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 54.35
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2Z)-6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[(2Z)-6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid (CID 71278615) is 4-[[(2Z)-6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[(2Z)-6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[(2Z)-6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid is O=C1/C(=C/c2c[nH]c3nc(-c4ccccc4)ccc23)Oc2c1ccc(O)c2CN1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[[(2Z)-6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid?
The InChIKey is PHJCLDATHMXWMK-OYKKKHCWSA-N. The full InChI is InChI=1S/C28H24N4O5/c33-23-9-7-20-25(34)24(37-26(20)21(23)16-31-10-12-32(13-11-31)28(35)36)14-18-15-29-27-19(18)6-8-22(30-27)17-4-2-1-3-5-17/h1-9,14-15,33H,10-13,16H2,(H,29,30)(H,35,36)/b24-14-.
What are the key properties of 4-[[(2Z)-6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid?
4-[[(2Z)-6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid has a molecular weight of 496.52 g/mol, XLogP of 4.35, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2Z)-6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 71278615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).