3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-1,2,4-triazole-5-carboxamide

C25H22FN7O4 — CID 507994

IUPAC3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-1,2,4-triazole-5-carboxamide
SMILESCNC(=O)c1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1
InChIInChI=1S/C25H22FN7O4/c1-27-23(35)22-29-21(30-31-22)15-7-8-17(26)18-16(13-28-19(15)18)20(34)25(37)33-11-9-32(10-12-33)24(36)14-5-3-2-4-6-14/h2-8,13,28H,9-12H2,1H3,(H,27,35)(H,29,30,31)
InChIKeyGXRLAUAHMRGKLR-UHFFFAOYSA-N
MW503.49 g/mol
LogP1.62
Rot. Bonds5

About 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-1,2,4-triazole-5-carboxamide

3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-1,2,4-triazole-5-carboxamide (PubChem CID 507994) has the molecular formula C25H22FN7O4 and a molecular weight of 503.49 g/mol. Its IUPAC name is 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-1,2,4-triazole-5-carboxamide
PubChem CID507994
Molecular FormulaC25H22FN7O4
Molecular Weight503.49 g/mol
Exact Mass503.17
IUPAC Name3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-1,2,4-triazole-5-carboxamide
SMILESCNC(=O)c1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1
InChIInChI=1S/C25H22FN7O4/c1-27-23(35)22-29-21(30-31-22)15-7-8-17(26)18-16(13-28-19(15)18)20(34)25(37)33-11-9-32(10-12-33)24(36)14-5-3-2-4-6-14/h2-8,13,28H,9-12H2,1H3,(H,27,35)(H,29,30,31)
InChIKeyGXRLAUAHMRGKLR-UHFFFAOYSA-N
XLogP1.62
TPSA144.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 51.62
H-Bond Donors ≤ 53
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 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-1,2,4-triazole-5-carboxamide (CID 507994) is 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-1,2,4-triazole-5-carboxamide is CNC(=O)c1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1.
What is the InChIKey of 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is GXRLAUAHMRGKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O4/c1-27-23(35)22-29-21(30-31-22)15-7-8-17(26)18-16(13-28-19(15)18)20(34)25(37)33-11-9-32(10-12-33)24(36)14-5-3-2-4-6-14/h2-8,13,28H,9-12H2,1H3,(H,27,35)(H,29,30,31).
What are the key properties of 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-1,2,4-triazole-5-carboxamide?
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 503.49 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 507994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).