methyl (3E)-3-[(2,5-difluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate

C17H11F2NO3 — CID 58662712

IUPACmethyl (3E)-3-[(2,5-difluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)/C2=C/c1cc(F)ccc1F
InChIInChI=1S/C17H11F2NO3/c1-23-17(22)9-2-4-12-13(16(21)20-15(12)8-9)7-10-6-11(18)3-5-14(10)19/h2-8H,1H3,(H,20,21)/b13-7+
InChIKeyXQXGTMQIDPZBQX-NTUHNPAUSA-N
MW315.28 g/mol
LogP3.24
Rot. Bonds2

About methyl (3E)-3-[(2,5-difluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate

methyl (3E)-3-[(2,5-difluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate (PubChem CID 58662712) has the molecular formula C17H11F2NO3 and a molecular weight of 315.28 g/mol. Its IUPAC name is methyl (3E)-3-[(2,5-difluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3E)-3-[(2,5-difluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate
PubChem CID58662712
Molecular FormulaC17H11F2NO3
Molecular Weight315.28 g/mol
Exact Mass315.07
IUPAC Namemethyl (3E)-3-[(2,5-difluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)/C2=C/c1cc(F)ccc1F
InChIInChI=1S/C17H11F2NO3/c1-23-17(22)9-2-4-12-13(16(21)20-15(12)8-9)7-10-6-11(18)3-5-14(10)19/h2-8H,1H3,(H,20,21)/b13-7+
InChIKeyXQXGTMQIDPZBQX-NTUHNPAUSA-N
XLogP3.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 methyl (3E)-3-[(2,5-difluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate?
The IUPAC name of methyl (3E)-3-[(2,5-difluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate (CID 58662712) is methyl (3E)-3-[(2,5-difluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate.
What is the SMILES notation for methyl (3E)-3-[(2,5-difluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate?
The canonical SMILES for methyl (3E)-3-[(2,5-difluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)/C2=C/c1cc(F)ccc1F.
What is the InChIKey of methyl (3E)-3-[(2,5-difluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate?
The InChIKey is XQXGTMQIDPZBQX-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H11F2NO3/c1-23-17(22)9-2-4-12-13(16(21)20-15(12)8-9)7-10-6-11(18)3-5-14(10)19/h2-8H,1H3,(H,20,21)/b13-7+.
What are the key properties of methyl (3E)-3-[(2,5-difluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate?
methyl (3E)-3-[(2,5-difluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate has a molecular weight of 315.28 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-3-[(2,5-difluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate is sourced from PubChem (CID 58662712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).