methyl 2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]acetate

C25H22FN7O5 — CID 507839

About methyl 2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]acetate

methyl 2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]acetate (PubChem CID 507839) has the molecular formula C25H22FN7O5 and a molecular weight of 519.49 g/mol. Its IUPAC name is methyl 2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]acetate
• PubChem CID: 507839
• Molecular Formula: C25H22FN7O5
• Molecular Weight: 519.49 g/mol
• Exact Mass: 519.17
• IUPAC Name: methyl 2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]acetate
• SMILES: COC(=O)Cn1nnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
• InChI: InChI=1S/C25H22FN7O5/c1-38-19(34)14-33-29-23(28-30-33)16-7-8-18(26)20-17(13-27-21(16)20)22(35)25(37)32-11-9-31(10-12-32)24(36)15-5-3-2-4-6-15/h2-8,13,27H,9-12,14H2,1H3
• InChIKey: GNTGNBMDPGVMNX-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 143.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.49
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]acetate?

The IUPAC name of methyl 2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]acetate (CID 507839) is methyl 2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]acetate.

What is the SMILES notation for methyl 2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]acetate?

The canonical SMILES for methyl 2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]acetate is COC(=O)Cn1nnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.

What is the InChIKey of methyl 2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]acetate?

The InChIKey is GNTGNBMDPGVMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O5/c1-38-19(34)14-33-29-23(28-30-33)16-7-8-18(26)20-17(13-27-21(16)20)22(35)25(37)32-11-9-31(10-12-32)24(36)15-5-3-2-4-6-15/h2-8,13,27H,9-12,14H2,1H3.

What are the key properties of methyl 2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]acetate?

methyl 2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]acetate has a molecular weight of 519.49 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]acetate is sourced from PubChem (CID 507839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).