2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-(1H-1,2,4-triazol-5-yl)acetamide

C19H14FN5O2 — CID 22256797

IUPAC2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESO=C(Nc1ncn[nH]1)C(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C19H14FN5O2/c20-13-7-5-12(6-8-13)9-25-10-15(14-3-1-2-4-16(14)25)17(26)18(27)23-19-21-11-22-24-19/h1-8,10-11H,9H2,(H2,21,22,23,24,27)
InChIKeyDVKFJPGHABPVSX-UHFFFAOYSA-N
MW363.35 g/mol
LogP2.77
Rot. Bonds5

About 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-(1H-1,2,4-triazol-5-yl)acetamide

2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-(1H-1,2,4-triazol-5-yl)acetamide (PubChem CID 22256797) has the molecular formula C19H14FN5O2 and a molecular weight of 363.35 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-(1H-1,2,4-triazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-(1H-1,2,4-triazol-5-yl)acetamide
PubChem CID22256797
Molecular FormulaC19H14FN5O2
Molecular Weight363.35 g/mol
Exact Mass363.11
IUPAC Name2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESO=C(Nc1ncn[nH]1)C(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C19H14FN5O2/c20-13-7-5-12(6-8-13)9-25-10-15(14-3-1-2-4-16(14)25)17(26)18(27)23-19-21-11-22-24-19/h1-8,10-11H,9H2,(H2,21,22,23,24,27)
InChIKeyDVKFJPGHABPVSX-UHFFFAOYSA-N
XLogP2.77
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-(1H-tetrazol-5-yl)-1H-indole-7-carboxamide
CID 507869
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-methyl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507889
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-imidazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507893
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507924
N-(3-(1H-imidazol-1-yl)propyl)-2-(1H-indol-3-yl)-2-oxoacetamide
CID 7080788
N-(4-imidazol-1-ylphenyl)-2-(1H-indol-3-yl)-2-oxoacetamide
CID 52913893
2-(1H-indol-3-yl)-N'-[2-(2-methylbenzimidazol-1-yl)acetyl]-2-oxoacetohydrazide
CID 127044979
phenyl-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]methanone
CID 162666699
2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-2-ylacetamide
CID 11624942
1-(4-fluoro-1H-indol-3-yl)-2-[4-(1H-imidazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 22888196
N-(1H-1,2,4-triazol-3-yl)[2,3-dimethyl-1-benzylindol-5-yl]carboxamide
CID 794531
2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-N-(3-imidazol-1-ylpropyl)-2-oxoacetamide
CID 4052223

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-(1H-1,2,4-triazol-5-yl)acetamide?
The IUPAC name of 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-(1H-1,2,4-triazol-5-yl)acetamide (CID 22256797) is 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-(1H-1,2,4-triazol-5-yl)acetamide.
What is the SMILES notation for 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-(1H-1,2,4-triazol-5-yl)acetamide?
The canonical SMILES for 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-(1H-1,2,4-triazol-5-yl)acetamide is O=C(Nc1ncn[nH]1)C(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-(1H-1,2,4-triazol-5-yl)acetamide?
The InChIKey is DVKFJPGHABPVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O2/c20-13-7-5-12(6-8-13)9-25-10-15(14-3-1-2-4-16(14)25)17(26)18(27)23-19-21-11-22-24-19/h1-8,10-11H,9H2,(H2,21,22,23,24,27).
What are the key properties of 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-(1H-1,2,4-triazol-5-yl)acetamide?
2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-(1H-1,2,4-triazol-5-yl)acetamide has a molecular weight of 363.35 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-(1H-1,2,4-triazol-5-yl)acetamide is sourced from PubChem (CID 22256797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).