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

C24H20FN7O4 — CID 507993

IUPAC3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4-triazole-5-carboxamide
SMILESNC(=O)c1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1
InChIInChI=1S/C24H20FN7O4/c25-16-7-6-14(21-28-22(20(26)34)30-29-21)18-17(16)15(12-27-18)19(33)24(36)32-10-8-31(9-11-32)23(35)13-4-2-1-3-5-13/h1-7,12,27H,8-11H2,(H2,26,34)(H,28,29,30)
InChIKeyMVNZGMHBSKVZBM-UHFFFAOYSA-N
MW489.47 g/mol
LogP1.36
Rot. Bonds5

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

3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 507993) has the molecular formula C24H20FN7O4 and a molecular weight of 489.47 g/mol. Its IUPAC name is 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-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]-1H-1,2,4-triazole-5-carboxamide
PubChem CID507993
Molecular FormulaC24H20FN7O4
Molecular Weight489.47 g/mol
Exact Mass489.16
IUPAC Name3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4-triazole-5-carboxamide
SMILESNC(=O)c1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1
InChIInChI=1S/C24H20FN7O4/c25-16-7-6-14(21-28-22(20(26)34)30-29-21)18-17(16)15(12-27-18)19(33)24(36)32-10-8-31(9-11-32)23(35)13-4-2-1-3-5-13/h1-7,12,27H,8-11H2,(H2,26,34)(H,28,29,30)
InChIKeyMVNZGMHBSKVZBM-UHFFFAOYSA-N
XLogP1.36
TPSA158.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 51.36
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]-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]-1H-1,2,4-triazole-5-carboxamide (CID 507993) is 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-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]-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]-1H-1,2,4-triazole-5-carboxamide is NC(=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]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is MVNZGMHBSKVZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN7O4/c25-16-7-6-14(21-28-22(20(26)34)30-29-21)18-17(16)15(12-27-18)19(33)24(36)32-10-8-31(9-11-32)23(35)13-4-2-1-3-5-13/h1-7,12,27H,8-11H2,(H2,26,34)(H,28,29,30).
What are the key properties of 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4-triazole-5-carboxamide?
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 489.47 g/mol, XLogP of 1.36, 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]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 507993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).