[3-[2-[2-[2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid

C36H41BN6O9 — CID 77404304

About [3-[2-[2-[2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid

[3-[2-[2-[2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid (PubChem CID 77404304) has the molecular formula C36H41BN6O9 and a molecular weight of 712.57 g/mol. Its IUPAC name is [3-[2-[2-[2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[2-[2-[2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid
• PubChem CID: 77404304
• Molecular Formula: C36H41BN6O9
• Molecular Weight: 712.57 g/mol
• Exact Mass: 712.30
• IUPAC Name: [3-[2-[2-[2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid
• SMILES: CC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)NCCOCCOCCNC(=O)c3cccc(B(O)O)c3)cccc12
• InChI: InChI=1S/C36H41BN6O9/c1-24-23-42(34(46)25-7-3-2-4-8-25)15-16-43(24)35(47)32(44)29-22-40-31-28(29)11-6-12-30(31)41-36(48)39-14-18-52-20-19-51-17-13-38-33(45)26-9-5-10-27(21-26)37(49)50/h2-12,21-22,24,40,49-50H,13-20,23H2,1H3,(H,38,45)(H2,39,41,48)
• InChIKey: ROZLKNDJXIPNKU-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 202.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.57
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-[2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid?

The IUPAC name of [3-[2-[2-[2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid (CID 77404304) is [3-[2-[2-[2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid.

What is the SMILES notation for [3-[2-[2-[2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid?

The canonical SMILES for [3-[2-[2-[2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid is CC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)NCCOCCOCCNC(=O)c3cccc(B(O)O)c3)cccc12.

What is the InChIKey of [3-[2-[2-[2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid?

The InChIKey is ROZLKNDJXIPNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41BN6O9/c1-24-23-42(34(46)25-7-3-2-4-8-25)15-16-43(24)35(47)32(44)29-22-40-31-28(29)11-6-12-30(31)41-36(48)39-14-18-52-20-19-51-17-13-38-33(45)26-9-5-10-27(21-26)37(49)50/h2-12,21-22,24,40,49-50H,13-20,23H2,1H3,(H,38,45)(H2,39,41,48).

What are the key properties of [3-[2-[2-[2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid?

[3-[2-[2-[2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid has a molecular weight of 712.57 g/mol, XLogP of 0.99, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[2-[2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid is sourced from PubChem (CID 77404304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).