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

C24H20FN5O5 — CID 507820

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methoxy-1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione
SMILESCOc1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)no1
InChIInChI=1S/C24H20FN5O5/c1-34-24-27-21(28-35-24)15-7-8-17(25)18-16(13-26-19(15)18)20(31)23(33)30-11-9-29(10-12-30)22(32)14-5-3-2-4-6-14/h2-8,13,26H,9-12H2,1H3
InChIKeyROADLLYZVWSKNS-UHFFFAOYSA-N
MW477.45 g/mol
LogP2.53
Rot. Bonds5

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

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methoxy-1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione (PubChem CID 507820) has the molecular formula C24H20FN5O5 and a molecular weight of 477.45 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methoxy-1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methoxy-1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione
PubChem CID507820
Molecular FormulaC24H20FN5O5
Molecular Weight477.45 g/mol
Exact Mass477.14
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methoxy-1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione
SMILESCOc1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)no1
InChIInChI=1S/C24H20FN5O5/c1-34-24-27-21(28-35-24)15-7-8-17(25)18-16(13-26-19(15)18)20(31)23(33)30-11-9-29(10-12-30)22(32)14-5-3-2-4-6-14/h2-8,13,26H,9-12H2,1H3
InChIKeyROADLLYZVWSKNS-UHFFFAOYSA-N
XLogP2.53
TPSA121.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 52.53
H-Bond Donors ≤ 51
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-methoxy-1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methoxy-1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione (CID 507820) is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methoxy-1,2,4-oxadiazol-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-methoxy-1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methoxy-1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione is COc1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)no1.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methoxy-1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione?
The InChIKey is ROADLLYZVWSKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O5/c1-34-24-27-21(28-35-24)15-7-8-17(25)18-16(13-26-19(15)18)20(31)23(33)30-11-9-29(10-12-30)22(32)14-5-3-2-4-6-14/h2-8,13,26H,9-12H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methoxy-1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methoxy-1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione has a molecular weight of 477.45 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 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-methoxy-1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 507820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).