1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione;N-ethylformamide;morpholine

C29H36FN5O5 — CID 142107713

About 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione;N-ethylformamide;morpholine

1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione;N-ethylformamide;morpholine (PubChem CID 142107713) has the molecular formula C29H36FN5O5 and a molecular weight of 553.64 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione;N-ethylformamide;morpholine.

Molecular Properties

• Compound Name: 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione;N-ethylformamide;morpholine
• PubChem CID: 142107713
• Molecular Formula: C29H36FN5O5
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.27
• IUPAC Name: 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione;N-ethylformamide;morpholine
• SMILES: C1COCCN1.CCNC=O.Cc1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
• InChI: InChI=1S/C22H20FN3O3.C4H9NO.C3H7NO/c1-14-7-8-17(23)18-16(13-24-19(14)18)20(27)22(29)26-11-9-25(10-12-26)21(28)15-5-3-2-4-6-15;1-3-6-4-2-5-1;1-2-4-3-5/h2-8,13,24H,9-12H2,1H3;5H,1-4H2;3H,2H2,1H3,(H,4,5)
• InChIKey: PIBCVGBNSKJMRE-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 123.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-methyl-1H-indol-3-yl)ethane-1,2-dione;N-ethylformamide;morpholine?

The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione;N-ethylformamide;morpholine (CID 142107713) is 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione;N-ethylformamide;morpholine.

What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione;N-ethylformamide;morpholine?

The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione;N-ethylformamide;morpholine is C1COCCN1.CCNC=O.Cc1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.

What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione;N-ethylformamide;morpholine?

The InChIKey is PIBCVGBNSKJMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3.C4H9NO.C3H7NO/c1-14-7-8-17(23)18-16(13-24-19(14)18)20(27)22(29)26-11-9-25(10-12-26)21(28)15-5-3-2-4-6-15;1-3-6-4-2-5-1;1-2-4-3-5/h2-8,13,24H,9-12H2,1H3;5H,1-4H2;3H,2H2,1H3,(H,4,5).

What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione;N-ethylformamide;morpholine?

1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione;N-ethylformamide;morpholine has a molecular weight of 553.64 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione;N-ethylformamide;morpholine is sourced from PubChem (CID 142107713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).