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

C27H21FN8O3 — CID 508000

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-pyrazin-2-yl-1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3n[nH]c(-c4cnccn4)n3)ccc(F)c12
InChIInChI=1S/C27H21FN8O3/c28-19-7-6-17(24-32-25(34-33-24)20-15-29-8-9-30-20)22-21(19)18(14-31-22)23(37)27(39)36-12-10-35(11-13-36)26(38)16-4-2-1-3-5-16/h1-9,14-15,31H,10-13H2,(H,32,33,34)
InChIKeyFARKLOYEWKXWKV-UHFFFAOYSA-N
MW524.52 g/mol
LogP2.72
Rot. Bonds5

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

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-pyrazin-2-yl-1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione (PubChem CID 508000) has the molecular formula C27H21FN8O3 and a molecular weight of 524.52 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-pyrazin-2-yl-1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-pyrazin-2-yl-1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione
PubChem CID508000
Molecular FormulaC27H21FN8O3
Molecular Weight524.52 g/mol
Exact Mass524.17
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-pyrazin-2-yl-1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3n[nH]c(-c4cnccn4)n3)ccc(F)c12
InChIInChI=1S/C27H21FN8O3/c28-19-7-6-17(24-32-25(34-33-24)20-15-29-8-9-30-20)22-21(19)18(14-31-22)23(37)27(39)36-12-10-35(11-13-36)26(38)16-4-2-1-3-5-16/h1-9,14-15,31H,10-13H2,(H,32,33,34)
InChIKeyFARKLOYEWKXWKV-UHFFFAOYSA-N
XLogP2.72
TPSA140.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.52
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(5-pyrazin-2-yl-1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-pyrazin-2-yl-1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione (CID 508000) is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-pyrazin-2-yl-1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-pyrazin-2-yl-1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-pyrazin-2-yl-1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3n[nH]c(-c4cnccn4)n3)ccc(F)c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-pyrazin-2-yl-1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione?
The InChIKey is FARKLOYEWKXWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN8O3/c28-19-7-6-17(24-32-25(34-33-24)20-15-29-8-9-30-20)22-21(19)18(14-31-22)23(37)27(39)36-12-10-35(11-13-36)26(38)16-4-2-1-3-5-16/h1-9,14-15,31H,10-13H2,(H,32,33,34).
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-pyrazin-2-yl-1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-pyrazin-2-yl-1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione has a molecular weight of 524.52 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-pyrazin-2-yl-1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 508000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).