2-[(5-fluoro-1H-indol-3-yl)methylidene]-6,7-dihydroxy-1-benzofuran-3-one

C17H10FNO4 — CID 67027890

IUPAC2-[(5-fluoro-1H-indol-3-yl)methylidene]-6,7-dihydroxy-1-benzofuran-3-one
SMILESO=C1C(=Cc2c[nH]c3ccc(F)cc23)Oc2c1ccc(O)c2O
InChIInChI=1S/C17H10FNO4/c18-9-1-3-12-11(6-9)8(7-19-12)5-14-15(21)10-2-4-13(20)16(22)17(10)23-14/h1-7,19-20,22H
InChIKeyTZONLOXZOZSDNK-UHFFFAOYSA-N
MW311.27 g/mol
LogP3.33
Rot. Bonds1

About 2-[(5-fluoro-1H-indol-3-yl)methylidene]-6,7-dihydroxy-1-benzofuran-3-one

2-[(5-fluoro-1H-indol-3-yl)methylidene]-6,7-dihydroxy-1-benzofuran-3-one (PubChem CID 67027890) has the molecular formula C17H10FNO4 and a molecular weight of 311.27 g/mol. Its IUPAC name is 2-[(5-fluoro-1H-indol-3-yl)methylidene]-6,7-dihydroxy-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(5-fluoro-1H-indol-3-yl)methylidene]-6,7-dihydroxy-1-benzofuran-3-one
PubChem CID67027890
Molecular FormulaC17H10FNO4
Molecular Weight311.27 g/mol
Exact Mass311.06
IUPAC Name2-[(5-fluoro-1H-indol-3-yl)methylidene]-6,7-dihydroxy-1-benzofuran-3-one
SMILESO=C1C(=Cc2c[nH]c3ccc(F)cc23)Oc2c1ccc(O)c2O
InChIInChI=1S/C17H10FNO4/c18-9-1-3-12-11(6-9)8(7-19-12)5-14-15(21)10-2-4-13(20)16(22)17(10)23-14/h1-7,19-20,22H
InChIKeyTZONLOXZOZSDNK-UHFFFAOYSA-N
XLogP3.33
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-1H-indol-3-yl)methylidene]-6,7-dihydroxy-1-benzofuran-3-one?
The IUPAC name of 2-[(5-fluoro-1H-indol-3-yl)methylidene]-6,7-dihydroxy-1-benzofuran-3-one (CID 67027890) is 2-[(5-fluoro-1H-indol-3-yl)methylidene]-6,7-dihydroxy-1-benzofuran-3-one.
What is the SMILES notation for 2-[(5-fluoro-1H-indol-3-yl)methylidene]-6,7-dihydroxy-1-benzofuran-3-one?
The canonical SMILES for 2-[(5-fluoro-1H-indol-3-yl)methylidene]-6,7-dihydroxy-1-benzofuran-3-one is O=C1C(=Cc2c[nH]c3ccc(F)cc23)Oc2c1ccc(O)c2O.
What is the InChIKey of 2-[(5-fluoro-1H-indol-3-yl)methylidene]-6,7-dihydroxy-1-benzofuran-3-one?
The InChIKey is TZONLOXZOZSDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FNO4/c18-9-1-3-12-11(6-9)8(7-19-12)5-14-15(21)10-2-4-13(20)16(22)17(10)23-14/h1-7,19-20,22H.
What are the key properties of 2-[(5-fluoro-1H-indol-3-yl)methylidene]-6,7-dihydroxy-1-benzofuran-3-one?
2-[(5-fluoro-1H-indol-3-yl)methylidene]-6,7-dihydroxy-1-benzofuran-3-one has a molecular weight of 311.27 g/mol, XLogP of 3.33, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-1H-indol-3-yl)methylidene]-6,7-dihydroxy-1-benzofuran-3-one is sourced from PubChem (CID 67027890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).