2-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]tetrazol-2-yl]methyl]benzoic acid

C30H24FN7O5 — CID 91071550

About 2-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]tetrazol-2-yl]methyl]benzoic acid

2-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]tetrazol-2-yl]methyl]benzoic acid (PubChem CID 91071550) has the molecular formula C30H24FN7O5 and a molecular weight of 581.56 g/mol. Its IUPAC name is 2-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]tetrazol-2-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]tetrazol-2-yl]methyl]benzoic acid
• PubChem CID: 91071550
• Molecular Formula: C30H24FN7O5
• Molecular Weight: 581.56 g/mol
• Exact Mass: 581.18
• IUPAC Name: 2-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]tetrazol-2-yl]methyl]benzoic acid
• SMILES: O=C(O)c1ccccc1Cn1nnc(-n2cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c3c(F)cccc32)n1
• InChI: InChI=1S/C30H24FN7O5/c31-23-11-6-12-24-25(23)22(18-37(24)30-32-34-38(33-30)17-20-9-4-5-10-21(20)29(42)43)26(39)28(41)36-15-13-35(14-16-36)27(40)19-7-2-1-3-8-19/h1-12,18H,13-17H2,(H,42,43)
• InChIKey: IPQUKRLKWFPMGC-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 143.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.56
LogP ≤ 5	2.67
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 2-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]tetrazol-2-yl]methyl]benzoic acid?

The IUPAC name of 2-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]tetrazol-2-yl]methyl]benzoic acid (CID 91071550) is 2-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]tetrazol-2-yl]methyl]benzoic acid.

What is the SMILES notation for 2-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]tetrazol-2-yl]methyl]benzoic acid?

The canonical SMILES for 2-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]tetrazol-2-yl]methyl]benzoic acid is O=C(O)c1ccccc1Cn1nnc(-n2cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c3c(F)cccc32)n1.

What is the InChIKey of 2-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]tetrazol-2-yl]methyl]benzoic acid?

The InChIKey is IPQUKRLKWFPMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN7O5/c31-23-11-6-12-24-25(23)22(18-37(24)30-32-34-38(33-30)17-20-9-4-5-10-21(20)29(42)43)26(39)28(41)36-15-13-35(14-16-36)27(40)19-7-2-1-3-8-19/h1-12,18H,13-17H2,(H,42,43).

What are the key properties of 2-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]tetrazol-2-yl]methyl]benzoic acid?

2-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]tetrazol-2-yl]methyl]benzoic acid has a molecular weight of 581.56 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]tetrazol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 91071550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).