1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione;methane;methyl 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]acetate

C50H46F2N12O8 — CID 159485866

About 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione;methane;methyl 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]acetate

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione;methane;methyl 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]acetate (PubChem CID 159485866) has the molecular formula C50H46F2N12O8 and a molecular weight of 980.99 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione;methane;methyl 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]acetate.

Molecular Properties

• Compound Name: 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione;methane;methyl 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]acetate
• PubChem CID: 159485866
• Molecular Formula: C50H46F2N12O8
• Molecular Weight: 980.99 g/mol
• Exact Mass: 980.35
• IUPAC Name: 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione;methane;methyl 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]acetate
• SMILES: C.COC(=O)Cn1cnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3ncn[nH]3)ccc(F)c12
• InChI: InChI=1S/C26H23FN6O5.C23H19FN6O3.CH4/c1-38-20(34)14-33-15-29-24(30-33)17-7-8-19(27)21-18(13-28-22(17)21)23(35)26(37)32-11-9-31(10-12-32)25(36)16-5-3-2-4-6-16;24-17-7-6-15(21-26-13-27-28-21)19-18(17)16(12-25-19)20(31)23(33)30-10-8-29(9-11-30)22(32)14-4-2-1-3-5-14;/h2-8,13,15,28H,9-12,14H2,1H3;1-7,12-13,25H,8-11H2,(H,26,27,28);1H4
• InChIKey: LXOMLPOAAYKORK-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 245.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.99
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione;methane;methyl 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]acetate?

The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione;methane;methyl 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]acetate (CID 159485866) is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione;methane;methyl 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]acetate.

What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione;methane;methyl 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]acetate?

The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione;methane;methyl 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]acetate is C.COC(=O)Cn1cnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3ncn[nH]3)ccc(F)c12.

What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione;methane;methyl 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]acetate?

The InChIKey is LXOMLPOAAYKORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O5.C23H19FN6O3.CH4/c1-38-20(34)14-33-15-29-24(30-33)17-7-8-19(27)21-18(13-28-22(17)21)23(35)26(37)32-11-9-31(10-12-32)25(36)16-5-3-2-4-6-16;24-17-7-6-15(21-26-13-27-28-21)19-18(17)16(12-25-19)20(31)23(33)30-10-8-29(9-11-30)22(32)14-4-2-1-3-5-14;/h2-8,13,15,28H,9-12,14H2,1H3;1-7,12-13,25H,8-11H2,(H,26,27,28);1H4.

What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione;methane;methyl 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]acetate?

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione;methane;methyl 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]acetate has a molecular weight of 980.99 g/mol, XLogP of 4.80, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione;methane;methyl 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 159485866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).