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

C26H24FN7O4 — CID 18519717

IUPAC2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
InChIInChI=1S/C26H24FN7O4/c1-28-20(35)14-34-15-30-24(31-34)17-7-8-19(27)21-18(13-29-22(17)21)23(36)26(38)33-11-9-32(10-12-33)25(37)16-5-3-2-4-6-16/h2-8,13,15,29H,9-12,14H2,1H3,(H,28,35)
InChIKeyULXUJHHWBDTBBJ-UHFFFAOYSA-N
MW517.52 g/mol
LogP1.48
Rot. Bonds6

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

2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]-N-methylacetamide (PubChem CID 18519717) has the molecular formula C26H24FN7O4 and a molecular weight of 517.52 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-triazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]-N-methylacetamide
PubChem CID18519717
Molecular FormulaC26H24FN7O4
Molecular Weight517.52 g/mol
Exact Mass517.19
IUPAC Name2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
InChIInChI=1S/C26H24FN7O4/c1-28-20(35)14-34-15-30-24(31-34)17-7-8-19(27)21-18(13-29-22(17)21)23(36)26(38)33-11-9-32(10-12-33)25(37)16-5-3-2-4-6-16/h2-8,13,15,29H,9-12,14H2,1H3,(H,28,35)
InChIKeyULXUJHHWBDTBBJ-UHFFFAOYSA-N
XLogP1.48
TPSA133.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.52
LogP ≤ 51.48
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-triazol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]-N-methylacetamide (CID 18519717) is 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]-N-methylacetamide.
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-triazol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]-N-methylacetamide is CNC(=O)Cn1cnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.
What is the InChIKey of 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]-N-methylacetamide?
The InChIKey is ULXUJHHWBDTBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O4/c1-28-20(35)14-34-15-30-24(31-34)17-7-8-19(27)21-18(13-29-22(17)21)23(36)26(38)33-11-9-32(10-12-33)25(37)16-5-3-2-4-6-16/h2-8,13,15,29H,9-12,14H2,1H3,(H,28,35).
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-triazol-1-yl]-N-methylacetamide?
2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]-N-methylacetamide has a molecular weight of 517.52 g/mol, XLogP of 1.48, 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-triazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 18519717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).