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

C25H31IN6O2 — CID 110995228

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

1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110995228) has the molecular formula C25H31IN6O2 and a molecular weight of 574.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 110995228
• Molecular Formula: C25H31IN6O2
• Molecular Weight: 574.47 g/mol
• Exact Mass: 574.16
• IUPAC Name: 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCCc1c[nH]c2ccccc12.I
• InChI: InChI=1S/C25H30N6O2.HI/c1-2-26-25(28-12-11-20-16-29-22-6-4-3-5-21(20)22)30-15-18-7-9-19(10-8-18)24(33)31-14-13-27-23(32)17-31;/h3-10,16,29H,2,11-15,17H2,1H3,(H,27,32)(H2,26,28,30);1H
• InChIKey: OAPXJAFXOJSUNE-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 101.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.47
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-(1H-indol-3-yl)ethyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (CID 110995228) is 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCCc1c[nH]c2ccccc12.I.

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

The InChIKey is OAPXJAFXOJSUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2.HI/c1-2-26-25(28-12-11-20-16-29-22-6-4-3-5-21(20)22)30-15-18-7-9-19(10-8-18)24(33)31-14-13-27-23(32)17-31;/h3-10,16,29H,2,11-15,17H2,1H3,(H,27,32)(H2,26,28,30);1H.

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

1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 574.47 g/mol, XLogP of 2.66, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110995228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).