acetyl 3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate

C19H15NO5 — CID 126506600

IUPACacetyl 3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate
SMILESCOC(=C1C(=O)Nc2cc(C(=O)OC(C)=O)ccc21)c1ccccc1
InChIInChI=1S/C19H15NO5/c1-11(21)25-19(23)13-8-9-14-15(10-13)20-18(22)16(14)17(24-2)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,20,22)
InChIKeyVBJRIETXGKMKJI-UHFFFAOYSA-N
MW337.33 g/mol
LogP2.86
Rot. Bonds3

About acetyl 3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate

acetyl 3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate (PubChem CID 126506600) has the molecular formula C19H15NO5 and a molecular weight of 337.33 g/mol. Its IUPAC name is acetyl 3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate.

Molecular Properties

Compound Nameacetyl 3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate
PubChem CID126506600
Molecular FormulaC19H15NO5
Molecular Weight337.33 g/mol
Exact Mass337.10
IUPAC Nameacetyl 3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate
SMILESCOC(=C1C(=O)Nc2cc(C(=O)OC(C)=O)ccc21)c1ccccc1
InChIInChI=1S/C19H15NO5/c1-11(21)25-19(23)13-8-9-14-15(10-13)20-18(22)16(14)17(24-2)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,20,22)
InChIKeyVBJRIETXGKMKJI-UHFFFAOYSA-N
XLogP2.86
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl 3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate?
The IUPAC name of acetyl 3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate (CID 126506600) is acetyl 3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate.
What is the SMILES notation for acetyl 3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate?
The canonical SMILES for acetyl 3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate is COC(=C1C(=O)Nc2cc(C(=O)OC(C)=O)ccc21)c1ccccc1.
What is the InChIKey of acetyl 3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate?
The InChIKey is VBJRIETXGKMKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO5/c1-11(21)25-19(23)13-8-9-14-15(10-13)20-18(22)16(14)17(24-2)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,20,22).
What are the key properties of acetyl 3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate?
acetyl 3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate has a molecular weight of 337.33 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate is sourced from PubChem (CID 126506600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).