1-[3-[2-(4-benzoyl-2-ethenylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-di(propan-2-yl)guanidine

C30H36N6O3 — CID 123405744

About 1-[3-[2-(4-benzoyl-2-ethenylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-di(propan-2-yl)guanidine

1-[3-[2-(4-benzoyl-2-ethenylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-di(propan-2-yl)guanidine (PubChem CID 123405744) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is 1-[3-[2-(4-benzoyl-2-ethenylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-di(propan-2-yl)guanidine.

Molecular Properties

• Compound Name: 1-[3-[2-(4-benzoyl-2-ethenylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-di(propan-2-yl)guanidine
• PubChem CID: 123405744
• Molecular Formula: C30H36N6O3
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.28
• IUPAC Name: 1-[3-[2-(4-benzoyl-2-ethenylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-di(propan-2-yl)guanidine
• SMILES: C=CC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(N/C(=N/C(C)C)NC(C)C)cccc12
• InChI: InChI=1S/C30H36N6O3/c1-6-22-18-35(28(38)21-11-8-7-9-12-21)15-16-36(22)29(39)27(37)24-17-31-26-23(24)13-10-14-25(26)34-30(32-19(2)3)33-20(4)5/h6-14,17,19-20,22,31H,1,15-16,18H2,2-5H3,(H2,32,33,34)
• InChIKey: HCECESCAEUXGQT-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 109.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-benzoyl-2-ethenylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-di(propan-2-yl)guanidine?

The IUPAC name of 1-[3-[2-(4-benzoyl-2-ethenylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-di(propan-2-yl)guanidine (CID 123405744) is 1-[3-[2-(4-benzoyl-2-ethenylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-di(propan-2-yl)guanidine.

What is the SMILES notation for 1-[3-[2-(4-benzoyl-2-ethenylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-di(propan-2-yl)guanidine?

The canonical SMILES for 1-[3-[2-(4-benzoyl-2-ethenylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-di(propan-2-yl)guanidine is C=CC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(N/C(=N/C(C)C)NC(C)C)cccc12.

What is the InChIKey of 1-[3-[2-(4-benzoyl-2-ethenylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-di(propan-2-yl)guanidine?

The InChIKey is HCECESCAEUXGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-6-22-18-35(28(38)21-11-8-7-9-12-21)15-16-36(22)29(39)27(37)24-17-31-26-23(24)13-10-14-25(26)34-30(32-19(2)3)33-20(4)5/h6-14,17,19-20,22,31H,1,15-16,18H2,2-5H3,(H2,32,33,34).

What are the key properties of 1-[3-[2-(4-benzoyl-2-ethenylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-di(propan-2-yl)guanidine?

1-[3-[2-(4-benzoyl-2-ethenylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-di(propan-2-yl)guanidine has a molecular weight of 528.66 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(4-benzoyl-2-ethenylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-di(propan-2-yl)guanidine is sourced from PubChem (CID 123405744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).