1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione

C28H22FN7O3 — CID 507992

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nc(-c4ccncc4)n[nH]3)ccc(F)c12
InChIInChI=1S/C28H22FN7O3/c29-21-7-6-19(26-32-25(33-34-26)17-8-10-30-11-9-17)23-22(21)20(16-31-23)24(37)28(39)36-14-12-35(13-15-36)27(38)18-4-2-1-3-5-18/h1-11,16,31H,12-15H2,(H,32,33,34)
InChIKeyNCGSTFSIHOHTOB-UHFFFAOYSA-N
MW523.53 g/mol
LogP3.32
Rot. Bonds5

About 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione (PubChem CID 507992) has the molecular formula C28H22FN7O3 and a molecular weight of 523.53 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
PubChem CID507992
Molecular FormulaC28H22FN7O3
Molecular Weight523.53 g/mol
Exact Mass523.18
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nc(-c4ccncc4)n[nH]3)ccc(F)c12
InChIInChI=1S/C28H22FN7O3/c29-21-7-6-19(26-32-25(33-34-26)17-8-10-30-11-9-17)23-22(21)20(16-31-23)24(37)28(39)36-14-12-35(13-15-36)27(38)18-4-2-1-3-5-18/h1-11,16,31H,12-15H2,(H,32,33,34)
InChIKeyNCGSTFSIHOHTOB-UHFFFAOYSA-N
XLogP3.32
TPSA127.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.53
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione (CID 507992) is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nc(-c4ccncc4)n[nH]3)ccc(F)c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione?
The InChIKey is NCGSTFSIHOHTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN7O3/c29-21-7-6-19(26-32-25(33-34-26)17-8-10-30-11-9-17)23-22(21)20(16-31-23)24(37)28(39)36-14-12-35(13-15-36)27(38)18-4-2-1-3-5-18/h1-11,16,31H,12-15H2,(H,32,33,34).
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione has a molecular weight of 523.53 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 507992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).