2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetonitrile

C25H20FN7O3 — CID 507991

IUPAC2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetonitrile
SMILESN#CCc1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1
InChIInChI=1S/C25H20FN7O3/c26-18-7-6-16(23-29-19(8-9-27)30-31-23)21-20(18)17(14-28-21)22(34)25(36)33-12-10-32(11-13-33)24(35)15-4-2-1-3-5-15/h1-7,14,28H,8,10-13H2,(H,29,30,31)
InChIKeyUNLXCXIVDBBXRP-UHFFFAOYSA-N
MW485.48 g/mol
LogP2.33
Rot. Bonds5

About 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetonitrile

2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetonitrile (PubChem CID 507991) has the molecular formula C25H20FN7O3 and a molecular weight of 485.48 g/mol. Its IUPAC name is 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetonitrile
PubChem CID507991
Molecular FormulaC25H20FN7O3
Molecular Weight485.48 g/mol
Exact Mass485.16
IUPAC Name2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetonitrile
SMILESN#CCc1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1
InChIInChI=1S/C25H20FN7O3/c26-18-7-6-16(23-29-19(8-9-27)30-31-23)21-20(18)17(14-28-21)22(34)25(36)33-12-10-32(11-13-33)24(35)15-4-2-1-3-5-15/h1-7,14,28H,8,10-13H2,(H,29,30,31)
InChIKeyUNLXCXIVDBBXRP-UHFFFAOYSA-N
XLogP2.33
TPSA138.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 52.33
H-Bond Donors ≤ 52
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 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetonitrile?
The IUPAC name of 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetonitrile (CID 507991) is 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetonitrile?
The canonical SMILES for 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetonitrile is N#CCc1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1.
What is the InChIKey of 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetonitrile?
The InChIKey is UNLXCXIVDBBXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7O3/c26-18-7-6-16(23-29-19(8-9-27)30-31-23)21-20(18)17(14-28-21)22(34)25(36)33-12-10-32(11-13-33)24(35)15-4-2-1-3-5-15/h1-7,14,28H,8,10-13H2,(H,29,30,31).
What are the key properties of 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetonitrile?
2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetonitrile has a molecular weight of 485.48 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]-1H-1,2,4-triazol-5-yl]acetonitrile is sourced from PubChem (CID 507991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).