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

C22H31IN4O2 — CID 111399444

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

1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111399444) has the molecular formula C22H31IN4O2 and a molecular weight of 510.42 g/mol. Its IUPAC name is 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111399444
• Molecular Formula: C22H31IN4O2
• Molecular Weight: 510.42 g/mol
• Exact Mass: 510.15
• IUPAC Name: 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCOCc1ccco1)NCCc1c(C)[nH]c2ccccc12.I
• InChI: InChI=1S/C22H30N4O2.HI/c1-3-23-22(24-12-7-14-27-16-18-8-6-15-28-18)25-13-11-19-17(2)26-21-10-5-4-9-20(19)21;/h4-6,8-10,15,26H,3,7,11-14,16H2,1-2H3,(H2,23,24,25);1H
• InChIKey: GGBRZOCIPAYZLC-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 74.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.42
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111399444) is 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCCOCc1ccco1)NCCc1c(C)[nH]c2ccccc12.I.

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

The InChIKey is GGBRZOCIPAYZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2.HI/c1-3-23-22(24-12-7-14-27-16-18-8-6-15-28-18)25-13-11-19-17(2)26-21-10-5-4-9-20(19)21;/h4-6,8-10,15,26H,3,7,11-14,16H2,1-2H3,(H2,23,24,25);1H.

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

1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 510.42 g/mol, XLogP of 4.39, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111399444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).