1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

C25H32IN5O — CID 111753406

About 1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111753406) has the molecular formula C25H32IN5O and a molecular weight of 545.47 g/mol. Its IUPAC name is 1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111753406
• Molecular Formula: C25H32IN5O
• Molecular Weight: 545.47 g/mol
• Exact Mass: 545.17
• IUPAC Name: 1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCCCc1c[nH]c2ccccc12.I
• InChI: InChI=1S/C25H31N5O.HI/c1-2-26-25(27-15-5-7-20-18-28-23-9-4-3-8-22(20)23)29-17-19-11-13-21(14-12-19)30-16-6-10-24(30)31;/h3-4,8-9,11-14,18,28H,2,5-7,10,15-17H2,1H3,(H2,26,27,29);1H
• InChIKey: PLHXNROTRFJFOT-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 72.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.47
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111753406) is 1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCCCc1c[nH]c2ccccc12.I.

What is the InChIKey of 1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is PLHXNROTRFJFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O.HI/c1-2-26-25(27-15-5-7-20-18-28-23-9-4-3-8-22(20)23)29-17-19-11-13-21(14-12-19)30-16-6-10-24(30)31;/h3-4,8-9,11-14,18,28H,2,5-7,10,15-17H2,1H3,(H2,26,27,29);1H.

What are the key properties of 1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 545.47 g/mol, XLogP of 4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111753406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).