(3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one

C25H19FN4O2 — CID 134131048

IUPAC(3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one
SMILESO=C1Nc2ccc(F)cc2/C1=C\c1cccc(OCc2cn(Cc3ccccc3)nn2)c1
InChIInChI=1S/C25H19FN4O2/c26-19-9-10-24-22(13-19)23(25(31)27-24)12-18-7-4-8-21(11-18)32-16-20-15-30(29-28-20)14-17-5-2-1-3-6-17/h1-13,15H,14,16H2,(H,27,31)/b23-12+
InChIKeyRETFZFQKWPAARR-FSJBWODESA-N
MW426.45 g/mol
LogP4.54
Rot. Bonds6

About (3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one

(3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one (PubChem CID 134131048) has the molecular formula C25H19FN4O2 and a molecular weight of 426.45 g/mol. Its IUPAC name is (3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one
PubChem CID134131048
Molecular FormulaC25H19FN4O2
Molecular Weight426.45 g/mol
Exact Mass426.15
IUPAC Name(3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one
SMILESO=C1Nc2ccc(F)cc2/C1=C\c1cccc(OCc2cn(Cc3ccccc3)nn2)c1
InChIInChI=1S/C25H19FN4O2/c26-19-9-10-24-22(13-19)23(25(31)27-24)12-18-7-4-8-21(11-18)32-16-20-15-30(29-28-20)14-17-5-2-1-3-6-17/h1-13,15H,14,16H2,(H,27,31)/b23-12+
InChIKeyRETFZFQKWPAARR-FSJBWODESA-N
XLogP4.54
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one?
The IUPAC name of (3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one (CID 134131048) is (3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one is O=C1Nc2ccc(F)cc2/C1=C\c1cccc(OCc2cn(Cc3ccccc3)nn2)c1.
What is the InChIKey of (3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one?
The InChIKey is RETFZFQKWPAARR-FSJBWODESA-N. The full InChI is InChI=1S/C25H19FN4O2/c26-19-9-10-24-22(13-19)23(25(31)27-24)12-18-7-4-8-21(11-18)32-16-20-15-30(29-28-20)14-17-5-2-1-3-6-17/h1-13,15H,14,16H2,(H,27,31)/b23-12+.
What are the key properties of (3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one?
(3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one has a molecular weight of 426.45 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-fluoro-1H-indol-2-one is sourced from PubChem (CID 134131048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).