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

C29H29N5O4S — CID 123927871

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

1-[3-[2-(4-benzyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-3-(4-hydroxysulfanylphenyl)urea (PubChem CID 123927871) has the molecular formula C29H29N5O4S and a molecular weight of 543.65 g/mol. Its IUPAC name is 1-[3-[2-(4-benzyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-3-(4-hydroxysulfanylphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-[2-(4-benzyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-3-(4-hydroxysulfanylphenyl)urea
• PubChem CID: 123927871
• Molecular Formula: C29H29N5O4S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.19
• IUPAC Name: 1-[3-[2-(4-benzyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-3-(4-hydroxysulfanylphenyl)urea
• SMILES: CC1CN(Cc2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)Nc3ccc(SO)cc3)cccc12
• InChI: InChI=1S/C29H29N5O4S/c1-19-17-33(18-20-6-3-2-4-7-20)14-15-34(19)28(36)27(35)24-16-30-26-23(24)8-5-9-25(26)32-29(37)31-21-10-12-22(39-38)13-11-21/h2-13,16,19,30,38H,14-15,17-18H2,1H3,(H2,31,32,37)
• InChIKey: WXWQHAGOAYDTEB-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 117.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	5.29
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-benzyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-3-(4-hydroxysulfanylphenyl)urea?

The IUPAC name of 1-[3-[2-(4-benzyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-3-(4-hydroxysulfanylphenyl)urea (CID 123927871) is 1-[3-[2-(4-benzyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-3-(4-hydroxysulfanylphenyl)urea.

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

The canonical SMILES for 1-[3-[2-(4-benzyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-3-(4-hydroxysulfanylphenyl)urea is CC1CN(Cc2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)Nc3ccc(SO)cc3)cccc12.

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

The InChIKey is WXWQHAGOAYDTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4S/c1-19-17-33(18-20-6-3-2-4-7-20)14-15-34(19)28(36)27(35)24-16-30-26-23(24)8-5-9-25(26)32-29(37)31-21-10-12-22(39-38)13-11-21/h2-13,16,19,30,38H,14-15,17-18H2,1H3,(H2,31,32,37).

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

1-[3-[2-(4-benzyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-3-(4-hydroxysulfanylphenyl)urea has a molecular weight of 543.65 g/mol, XLogP of 5.29, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(4-benzyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-3-(4-hydroxysulfanylphenyl)urea is sourced from PubChem (CID 123927871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).