5-fluoro-3-[[4-[1-(2-methylphenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one

C24H17FN4O — CID 164620839

IUPAC5-fluoro-3-[[4-[1-(2-methylphenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one
SMILESCc1ccccc1-n1cc(-c2ccc(C=C3C(=O)Nc4ccc(F)cc43)cc2)nn1
InChIInChI=1S/C24H17FN4O/c1-15-4-2-3-5-23(15)29-14-22(27-28-29)17-8-6-16(7-9-17)12-20-19-13-18(25)10-11-21(19)26-24(20)30/h2-14H,1H3,(H,26,30)
InChIKeyXRUHAZDAJYIFAE-UHFFFAOYSA-N
MW396.43 g/mol
LogP4.87
Rot. Bonds3

About 5-fluoro-3-[[4-[1-(2-methylphenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one

5-fluoro-3-[[4-[1-(2-methylphenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one (PubChem CID 164620839) has the molecular formula C24H17FN4O and a molecular weight of 396.43 g/mol. Its IUPAC name is 5-fluoro-3-[[4-[1-(2-methylphenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-fluoro-3-[[4-[1-(2-methylphenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one
PubChem CID164620839
Molecular FormulaC24H17FN4O
Molecular Weight396.43 g/mol
Exact Mass396.14
IUPAC Name5-fluoro-3-[[4-[1-(2-methylphenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one
SMILESCc1ccccc1-n1cc(-c2ccc(C=C3C(=O)Nc4ccc(F)cc43)cc2)nn1
InChIInChI=1S/C24H17FN4O/c1-15-4-2-3-5-23(15)29-14-22(27-28-29)17-8-6-16(7-9-17)12-20-19-13-18(25)10-11-21(19)26-24(20)30/h2-14H,1H3,(H,26,30)
InChIKeyXRUHAZDAJYIFAE-UHFFFAOYSA-N
XLogP4.87
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-fluoro-3-[[4-[1-(2-methylphenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of 5-fluoro-3-[[4-[1-(2-methylphenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one (CID 164620839) is 5-fluoro-3-[[4-[1-(2-methylphenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-fluoro-3-[[4-[1-(2-methylphenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for 5-fluoro-3-[[4-[1-(2-methylphenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one is Cc1ccccc1-n1cc(-c2ccc(C=C3C(=O)Nc4ccc(F)cc43)cc2)nn1.
What is the InChIKey of 5-fluoro-3-[[4-[1-(2-methylphenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one?
The InChIKey is XRUHAZDAJYIFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O/c1-15-4-2-3-5-23(15)29-14-22(27-28-29)17-8-6-16(7-9-17)12-20-19-13-18(25)10-11-21(19)26-24(20)30/h2-14H,1H3,(H,26,30).
What are the key properties of 5-fluoro-3-[[4-[1-(2-methylphenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one?
5-fluoro-3-[[4-[1-(2-methylphenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one has a molecular weight of 396.43 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[[4-[1-(2-methylphenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 164620839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).