2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetic acid

C25H20FN5O6 — CID 507908

IUPAC2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetic acid
SMILESO=C(O)Cc1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)no1
InChIInChI=1S/C25H20FN5O6/c26-17-7-6-15(23-28-18(37-29-23)12-19(32)33)21-20(17)16(13-27-21)22(34)25(36)31-10-8-30(9-11-31)24(35)14-4-2-1-3-5-14/h1-7,13,27H,8-12H2,(H,32,33)
InChIKeyPQTJCNHULWXEAU-UHFFFAOYSA-N
MW505.46 g/mol
LogP2.15
Rot. Bonds6

About 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetic acid

2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetic acid (PubChem CID 507908) has the molecular formula C25H20FN5O6 and a molecular weight of 505.46 g/mol. Its IUPAC name is 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetic acid
PubChem CID507908
Molecular FormulaC25H20FN5O6
Molecular Weight505.46 g/mol
Exact Mass505.14
IUPAC Name2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetic acid
SMILESO=C(O)Cc1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)no1
InChIInChI=1S/C25H20FN5O6/c26-17-7-6-15(23-28-18(37-29-23)12-19(32)33)21-20(17)16(13-27-21)22(34)25(36)31-10-8-30(9-11-31)24(35)14-4-2-1-3-5-14/h1-7,13,27H,8-12H2,(H,32,33)
InChIKeyPQTJCNHULWXEAU-UHFFFAOYSA-N
XLogP2.15
TPSA149.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.46
LogP ≤ 52.15
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 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetic acid?
The IUPAC name of 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetic acid (CID 507908) is 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetic acid is O=C(O)Cc1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)no1.
What is the InChIKey of 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetic acid?
The InChIKey is PQTJCNHULWXEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O6/c26-17-7-6-15(23-28-18(37-29-23)12-19(32)33)21-20(17)16(13-27-21)22(34)25(36)31-10-8-30(9-11-31)24(35)14-4-2-1-3-5-14/h1-7,13,27H,8-12H2,(H,32,33).
What are the key properties of 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetic acid?
2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetic acid has a molecular weight of 505.46 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetic acid is sourced from PubChem (CID 507908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).