1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

C22H33IN6 — CID 109407361

About 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 109407361) has the molecular formula C22H33IN6 and a molecular weight of 508.45 g/mol. Its IUPAC name is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 109407361
• Molecular Formula: C22H33IN6
• Molecular Weight: 508.45 g/mol
• Exact Mass: 508.18
• IUPAC Name: 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• SMILES: CCc1nn(C)c(CC)c1CN/C(=N\C)NCCc1c[nH]c2c(C)cccc12.I
• InChI: InChI=1S/C22H32N6.HI/c1-6-19-18(20(7-2)28(5)27-19)14-26-22(23-4)24-12-11-16-13-25-21-15(3)9-8-10-17(16)21;/h8-10,13,25H,6-7,11-12,14H2,1-5H3,(H2,23,24,26);1H
• InChIKey: XYVJXDAOKGHTHB-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 70.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.45
LogP ≤ 5	3.86
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-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 109407361) is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is CCc1nn(C)c(CC)c1CN/C(=N\C)NCCc1c[nH]c2c(C)cccc12.I.

What is the InChIKey of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The InChIKey is XYVJXDAOKGHTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6.HI/c1-6-19-18(20(7-2)28(5)27-19)14-26-22(23-4)24-12-11-16-13-25-21-15(3)9-8-10-17(16)21;/h8-10,13,25H,6-7,11-12,14H2,1-5H3,(H2,23,24,26);1H.

What are the key properties of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 508.45 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109407361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).