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

C24H19FN4O4 — CID 507881

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3-oxazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3ncco3)ccc(F)c12
InChIInChI=1S/C24H19FN4O4/c25-18-7-6-16(22-26-8-13-33-22)20-19(18)17(14-27-20)21(30)24(32)29-11-9-28(10-12-29)23(31)15-4-2-1-3-5-15/h1-8,13-14,27H,9-12H2
InChIKeyROAPUKONHWWYSG-UHFFFAOYSA-N
MW446.44 g/mol
LogP3.13
Rot. Bonds4

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

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3-oxazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione (PubChem CID 507881) has the molecular formula C24H19FN4O4 and a molecular weight of 446.44 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3-oxazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3-oxazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione
PubChem CID507881
Molecular FormulaC24H19FN4O4
Molecular Weight446.44 g/mol
Exact Mass446.14
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3-oxazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3ncco3)ccc(F)c12
InChIInChI=1S/C24H19FN4O4/c25-18-7-6-16(22-26-8-13-33-22)20-19(18)17(14-27-20)21(30)24(32)29-11-9-28(10-12-29)23(31)15-4-2-1-3-5-15/h1-8,13-14,27H,9-12H2
InChIKeyROAPUKONHWWYSG-UHFFFAOYSA-N
XLogP3.13
TPSA99.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
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-(1,3-oxazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3-oxazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione (CID 507881) is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3-oxazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3-oxazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3-oxazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3ncco3)ccc(F)c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3-oxazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione?
The InChIKey is ROAPUKONHWWYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O4/c25-18-7-6-16(22-26-8-13-33-22)20-19(18)17(14-27-20)21(30)24(32)29-11-9-28(10-12-29)23(31)15-4-2-1-3-5-15/h1-8,13-14,27H,9-12H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3-oxazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3-oxazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione has a molecular weight of 446.44 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 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-(1,3-oxazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 507881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).