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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Related Compounds

(18F)MK-1312
CID 53316847
2-ethyl-5-(1-(2-fluoropyridin-3-yl)-5-methyl-1H-1,2,3-triazol-4-yl)isoindolin-1-one
CID 11772069
5-(1-(2-fluoropyridin-3-yl)-5-methyl-1H-1,2,3-triazol-4-yl)-2-propylisoindolin-1-one
CID 15985249
N-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzamide
CID 2104088
N-(2-benzylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide
CID 44819873
N'-(2-aminophenyl)-N-[3-(1-phenyltriazol-4-yl)phenyl]octanediamide
CID 46180624
1,3-diphenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide
CID 134134012
3-(4-fluorophenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide
CID 134154175
N-(2-aminophenyl)-4-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]benzamide
CID 137656021
N-[2-(4-phenyltriazol-1-yl)phenyl]benzamide
CID 145976004
(3Z)-5-fluoro-3-[[4-[1-(3-fluorophenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one
CID 149872691
(3Z)-3-[[4-[1-(2-methylphenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one
CID 150073218

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).