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

C23H19FN6O3 — CID 507924

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(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(-c3ncn[nH]3)ccc(F)c12
InChIInChI=1S/C23H19FN6O3/c24-17-7-6-15(21-26-13-27-28-21)19-18(17)16(12-25-19)20(31)23(33)30-10-8-29(9-11-30)22(32)14-4-2-1-3-5-14/h1-7,12-13,25H,8-11H2,(H,26,27,28)
InChIKeyUUMXJGKYKDQJGY-UHFFFAOYSA-N
MW446.44 g/mol
LogP2.26
Rot. Bonds4

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

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione (PubChem CID 507924) has the molecular formula C23H19FN6O3 and a molecular weight of 446.44 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(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-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
PubChem CID507924
Molecular FormulaC23H19FN6O3
Molecular Weight446.44 g/mol
Exact Mass446.15
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(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(-c3ncn[nH]3)ccc(F)c12
InChIInChI=1S/C23H19FN6O3/c24-17-7-6-15(21-26-13-27-28-21)19-18(17)16(12-25-19)20(31)23(33)30-10-8-29(9-11-30)22(32)14-4-2-1-3-5-14/h1-7,12-13,25H,8-11H2,(H,26,27,28)
InChIKeyUUMXJGKYKDQJGY-UHFFFAOYSA-N
XLogP2.26
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(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-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione (CID 507924) is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(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-(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-(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(-c3ncn[nH]3)ccc(F)c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione?
The InChIKey is UUMXJGKYKDQJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O3/c24-17-7-6-15(21-26-13-27-28-21)19-18(17)16(12-25-19)20(31)23(33)30-10-8-29(9-11-30)22(32)14-4-2-1-3-5-14/h1-7,12-13,25H,8-11H2,(H,26,27,28).
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione has a molecular weight of 446.44 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 507924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).