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

C25H23FN6O4 — CID 507978

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[5-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]ethane-1,2-dione
SMILESCNCc1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)no1
InChIInChI=1S/C25H23FN6O4/c1-27-14-19-29-23(30-36-19)16-7-8-18(26)20-17(13-28-21(16)20)22(33)25(35)32-11-9-31(10-12-32)24(34)15-5-3-2-4-6-15/h2-8,13,27-28H,9-12,14H2,1H3
InChIKeyVPWCYUJTAACEMT-UHFFFAOYSA-N
MW490.50 g/mol
LogP2.24
Rot. Bonds6

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

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[5-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]ethane-1,2-dione (PubChem CID 507978) has the molecular formula C25H23FN6O4 and a molecular weight of 490.50 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[5-(methylaminomethyl)-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-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]ethane-1,2-dione
PubChem CID507978
Molecular FormulaC25H23FN6O4
Molecular Weight490.50 g/mol
Exact Mass490.18
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[5-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]ethane-1,2-dione
SMILESCNCc1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)no1
InChIInChI=1S/C25H23FN6O4/c1-27-14-19-29-23(30-36-19)16-7-8-18(26)20-17(13-28-21(16)20)22(33)25(35)32-11-9-31(10-12-32)24(34)15-5-3-2-4-6-15/h2-8,13,27-28H,9-12,14H2,1H3
InChIKeyVPWCYUJTAACEMT-UHFFFAOYSA-N
XLogP2.24
TPSA124.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 52.24
H-Bond Donors ≤ 52
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-(methylaminomethyl)-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-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]ethane-1,2-dione (CID 507978) is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[5-(methylaminomethyl)-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-(methylaminomethyl)-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-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]ethane-1,2-dione is CNCc1nc(-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-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]ethane-1,2-dione?
The InChIKey is VPWCYUJTAACEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O4/c1-27-14-19-29-23(30-36-19)16-7-8-18(26)20-17(13-28-21(16)20)22(33)25(35)32-11-9-31(10-12-32)24(34)15-5-3-2-4-6-15/h2-8,13,27-28H,9-12,14H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[5-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[5-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]ethane-1,2-dione has a molecular weight of 490.50 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 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-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 507978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).