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

C23H18FN5O4 — CID 507901

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3,4-oxadiazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nnco3)ccc(F)c12
InChIInChI=1S/C23H18FN5O4/c24-17-7-6-15(21-27-26-13-33-21)19-18(17)16(12-25-19)20(30)23(32)29-10-8-28(9-11-29)22(31)14-4-2-1-3-5-14/h1-7,12-13,25H,8-11H2
InChIKeyMUMHVCDCVFJSIS-UHFFFAOYSA-N
MW447.43 g/mol
LogP2.52
Rot. Bonds4

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

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3,4-oxadiazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione (PubChem CID 507901) has the molecular formula C23H18FN5O4 and a molecular weight of 447.43 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3,4-oxadiazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3,4-oxadiazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione
PubChem CID507901
Molecular FormulaC23H18FN5O4
Molecular Weight447.43 g/mol
Exact Mass447.13
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3,4-oxadiazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nnco3)ccc(F)c12
InChIInChI=1S/C23H18FN5O4/c24-17-7-6-15(21-27-26-13-33-21)19-18(17)16(12-25-19)20(30)23(32)29-10-8-28(9-11-29)22(31)14-4-2-1-3-5-14/h1-7,12-13,25H,8-11H2
InChIKeyMUMHVCDCVFJSIS-UHFFFAOYSA-N
XLogP2.52
TPSA112.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
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-(1,3,4-oxadiazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3,4-oxadiazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione (CID 507901) is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3,4-oxadiazol-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-(1,3,4-oxadiazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3,4-oxadiazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nnco3)ccc(F)c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3,4-oxadiazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione?
The InChIKey is MUMHVCDCVFJSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O4/c24-17-7-6-15(21-27-26-13-33-21)19-18(17)16(12-25-19)20(30)23(32)29-10-8-28(9-11-29)22(31)14-4-2-1-3-5-14/h1-7,12-13,25H,8-11H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3,4-oxadiazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3,4-oxadiazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione has a molecular weight of 447.43 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 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-(1,3,4-oxadiazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 507901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).