5-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid

C31H27N5O8 — CID 77404259

About 5-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid

5-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid (PubChem CID 77404259) has the molecular formula C31H27N5O8 and a molecular weight of 597.58 g/mol. Its IUPAC name is 5-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid
• PubChem CID: 77404259
• Molecular Formula: C31H27N5O8
• Molecular Weight: 597.58 g/mol
• Exact Mass: 597.19
• IUPAC Name: 5-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid
• SMILES: CC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cccc12
• InChI: InChI=1S/C31H27N5O8/c1-17-16-35(27(38)18-6-3-2-4-7-18)10-11-36(17)28(39)26(37)23-15-32-25-22(23)8-5-9-24(25)34-31(44)33-21-13-19(29(40)41)12-20(14-21)30(42)43/h2-9,12-15,17,32H,10-11,16H2,1H3,(H,40,41)(H,42,43)(H2,33,34,44)
• InChIKey: HGSIXDVIJYZCGH-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 189.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.58
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid (CID 77404259) is 5-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid is CC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cccc12.

What is the InChIKey of 5-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid?

The InChIKey is HGSIXDVIJYZCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O8/c1-17-16-35(27(38)18-6-3-2-4-7-18)10-11-36(17)28(39)26(37)23-15-32-25-22(23)8-5-9-24(25)34-31(44)33-21-13-19(29(40)41)12-20(14-21)30(42)43/h2-9,12-15,17,32H,10-11,16H2,1H3,(H,40,41)(H,42,43)(H2,33,34,44).

What are the key properties of 5-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid?

5-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid has a molecular weight of 597.58 g/mol, XLogP of 3.76, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 77404259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).