2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C21H33IN4O2 — CID 111408628

About 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111408628) has the molecular formula C21H33IN4O2 and a molecular weight of 500.43 g/mol. Its IUPAC name is 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111408628
• Molecular Formula: C21H33IN4O2
• Molecular Weight: 500.43 g/mol
• Exact Mass: 500.16
• IUPAC Name: 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCC1CCCO1)NCCc1c[nH]c2cc(C)ccc12.I
• InChI: InChI=1S/C21H32N4O2.HI/c1-16-6-7-19-17(14-25-20(19)13-16)8-10-24-21(22-2)23-9-4-11-26-15-18-5-3-12-27-18;/h6-7,13-14,18,25H,3-5,8-12,15H2,1-2H3,(H2,22,23,24);1H
• InChIKey: XHRJVNPHDKYQRW-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 70.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.43
LogP ≤ 5	3.39
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'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111408628) is 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCCO1)NCCc1c[nH]c2cc(C)ccc12.I.

What is the InChIKey of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is XHRJVNPHDKYQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2.HI/c1-16-6-7-19-17(14-25-20(19)13-16)8-10-24-21(22-2)23-9-4-11-26-15-18-5-3-12-27-18;/h6-7,13-14,18,25H,3-5,8-12,15H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 500.43 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111408628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).