1-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-3-(4-hydroxysulfanylphenyl)urea

C29H27N5O5S — CID 123307770

About 1-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-3-(4-hydroxysulfanylphenyl)urea

1-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-3-(4-hydroxysulfanylphenyl)urea (PubChem CID 123307770) has the molecular formula C29H27N5O5S and a molecular weight of 557.63 g/mol. Its IUPAC name is 1-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-3-(4-hydroxysulfanylphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-3-(4-hydroxysulfanylphenyl)urea
• PubChem CID: 123307770
• Molecular Formula: C29H27N5O5S
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.17
• IUPAC Name: 1-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-3-(4-hydroxysulfanylphenyl)urea
• SMILES: CC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)Nc3ccc(SO)cc3)cccc12
• InChI: InChI=1S/C29H27N5O5S/c1-18-17-33(27(36)19-6-3-2-4-7-19)14-15-34(18)28(37)26(35)23-16-30-25-22(23)8-5-9-24(25)32-29(38)31-20-10-12-21(40-39)13-11-20/h2-13,16,18,30,39H,14-15,17H2,1H3,(H2,31,32,38)
• InChIKey: HVKNDERRTRAWRI-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 134.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-3-(4-hydroxysulfanylphenyl)urea?

The IUPAC name of 1-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-3-(4-hydroxysulfanylphenyl)urea (CID 123307770) is 1-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-3-(4-hydroxysulfanylphenyl)urea.

What is the SMILES notation for 1-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-3-(4-hydroxysulfanylphenyl)urea?

The canonical SMILES for 1-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-3-(4-hydroxysulfanylphenyl)urea is CC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)Nc3ccc(SO)cc3)cccc12.

What is the InChIKey of 1-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-3-(4-hydroxysulfanylphenyl)urea?

The InChIKey is HVKNDERRTRAWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O5S/c1-18-17-33(27(36)19-6-3-2-4-7-19)14-15-34(18)28(37)26(35)23-16-30-25-22(23)8-5-9-24(25)32-29(38)31-20-10-12-21(40-39)13-11-20/h2-13,16,18,30,39H,14-15,17H2,1H3,(H2,31,32,38).

What are the key properties of 1-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-3-(4-hydroxysulfanylphenyl)urea?

1-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-3-(4-hydroxysulfanylphenyl)urea has a molecular weight of 557.63 g/mol, XLogP of 4.93, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-3-(4-hydroxysulfanylphenyl)urea is sourced from PubChem (CID 123307770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).