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

C23H27IN6 — CID 110997300

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

1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 110997300) has the molecular formula C23H27IN6 and a molecular weight of 514.42 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 110997300
• Molecular Formula: C23H27IN6
• Molecular Weight: 514.42 g/mol
• Exact Mass: 514.13
• IUPAC Name: 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1cnn(-c2ccccc2)c1)NCCc1c[nH]c2ccccc12.I
• InChI: InChI=1S/C23H26N6.HI/c1-24-23(26-14-12-19-16-27-22-10-6-5-9-21(19)22)25-13-11-18-15-28-29(17-18)20-7-3-2-4-8-20;/h2-10,15-17,27H,11-14H2,1H3,(H2,24,25,26);1H
• InChIKey: HOQVRALUIWYWBX-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 70.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.42
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
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-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 110997300) is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1cnn(-c2ccccc2)c1)NCCc1c[nH]c2ccccc12.I.

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

The InChIKey is HOQVRALUIWYWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6.HI/c1-24-23(26-14-12-19-16-27-22-10-6-5-9-21(19)22)25-13-11-18-15-28-29(17-18)20-7-3-2-4-8-20;/h2-10,15-17,27H,11-14H2,1H3,(H2,24,25,26);1H.

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

1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 514.42 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 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-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110997300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).