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

C23H29IN6O — CID 110996742

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

1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110996742) has the molecular formula C23H29IN6O and a molecular weight of 532.43 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 110996742
• Molecular Formula: C23H29IN6O
• Molecular Weight: 532.43 g/mol
• Exact Mass: 532.14
• IUPAC Name: 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCc1c[nH]c2ccccc12)NCc1ccc(N2CCNC(=O)C2)cc1.I
• InChI: InChI=1S/C23H28N6O.HI/c1-24-23(26-11-10-18-15-27-21-5-3-2-4-20(18)21)28-14-17-6-8-19(9-7-17)29-13-12-25-22(30)16-29;/h2-9,15,27H,10-14,16H2,1H3,(H,25,30)(H2,24,26,28);1H
• InChIKey: IDBSHAXYIRSDBN-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 84.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.43
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', '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-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 110996742) is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2ccccc12)NCc1ccc(N2CCNC(=O)C2)cc1.I.

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

The InChIKey is IDBSHAXYIRSDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O.HI/c1-24-23(26-11-10-18-15-27-21-5-3-2-4-20(18)21)28-14-17-6-8-19(9-7-17)29-13-12-25-22(30)16-29;/h2-9,15,27H,10-14,16H2,1H3,(H,25,30)(H2,24,26,28);1H.

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

1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 532.43 g/mol, XLogP of 2.63, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110996742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).