2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide

C25H30IN5O2 — CID 111826736

About 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide

2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111826736) has the molecular formula C25H30IN5O2 and a molecular weight of 559.45 g/mol. Its IUPAC name is 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111826736
• Molecular Formula: C25H30IN5O2
• Molecular Weight: 559.45 g/mol
• Exact Mass: 559.14
• IUPAC Name: 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCCN1C(=O)c2ccccc2C1=O)NCCc1c[nH]c2ccccc12.I
• InChI: InChI=1S/C25H29N5O2.HI/c1-2-26-25(28-15-13-18-17-29-22-12-6-5-9-19(18)22)27-14-7-8-16-30-23(31)20-10-3-4-11-21(20)24(30)32;/h3-6,9-12,17,29H,2,7-8,13-16H2,1H3,(H2,26,27,28);1H
• InChIKey: PVMYOJAKXSWQIG-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 89.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.45
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111826736) is 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCCCN1C(=O)c2ccccc2C1=O)NCCc1c[nH]c2ccccc12.I.

What is the InChIKey of 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The InChIKey is PVMYOJAKXSWQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2.HI/c1-2-26-25(28-15-13-18-17-29-22-12-6-5-9-19(18)22)27-14-7-8-16-30-23(31)20-10-3-4-11-21(20)24(30)32;/h3-6,9-12,17,29H,2,7-8,13-16H2,1H3,(H2,26,27,28);1H.

What are the key properties of 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide?

2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 559.45 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111826736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).