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

C24H19FN4O4 — CID 507826

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3-oxazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3cnco3)ccc(F)c12
InChIInChI=1S/C24H19FN4O4/c25-18-7-6-16(19-13-26-14-33-19)21-20(18)17(12-27-21)22(30)24(32)29-10-8-28(9-11-29)23(31)15-4-2-1-3-5-15/h1-7,12-14,27H,8-11H2
InChIKeyYUBUIMRLUDWMJJ-UHFFFAOYSA-N
MW446.44 g/mol
LogP3.13
Rot. Bonds4

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

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3-oxazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione (PubChem CID 507826) 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-5-yl)-1H-indol-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3-oxazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
PubChem CID507826
Molecular FormulaC24H19FN4O4
Molecular Weight446.44 g/mol
Exact Mass446.14
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3-oxazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3cnco3)ccc(F)c12
InChIInChI=1S/C24H19FN4O4/c25-18-7-6-16(19-13-26-14-33-19)21-20(18)17(12-27-21)22(30)24(32)29-10-8-28(9-11-29)23(31)15-4-2-1-3-5-15/h1-7,12-14,27H,8-11H2
InChIKeyYUBUIMRLUDWMJJ-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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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2,2,2-trifluoroethoxy)-1H-indol-3-yl]ethane-1,2-dione
CID 506246
1-[7-(1,3-benzoxazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 507819
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(4-methoxyphenyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507829
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-oxazol-2-yl-1H-indol-3-yl)ethane-1,2-dione
CID 507881
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3,4-oxadiazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507901
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-oxazol-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5280240
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-oxazol-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 15958734
1-(4-benzoylpiperazin-1-yl)-2-(7-oxazol-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 15958911
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-(7-oxazol-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 15958920
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506251
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-(2-furylmethyl)-1H-indole-7-carboxamide
CID 507850
N,N-dimethyl-2-[5-(5-methyl-1,3-oxazol-2-yl)-1H-indol-3-yl]ethanamine
CID 10445796

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3-oxazol-5-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-5-yl)-1H-indol-3-yl]ethane-1,2-dione (CID 507826) is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3-oxazol-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-(1,3-oxazol-5-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-5-yl)-1H-indol-3-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3cnco3)ccc(F)c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3-oxazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione?
The InChIKey is YUBUIMRLUDWMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O4/c25-18-7-6-16(19-13-26-14-33-19)21-20(18)17(12-27-21)22(30)24(32)29-10-8-28(9-11-29)23(31)15-4-2-1-3-5-15/h1-7,12-14,27H,8-11H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3-oxazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3-oxazol-5-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-5-yl)-1H-indol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 507826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).