1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C20H28IN5O — CID 111584591

About 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111584591) has the molecular formula C20H28IN5O and a molecular weight of 481.38 g/mol. Its IUPAC name is 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111584591
• Molecular Formula: C20H28IN5O
• Molecular Weight: 481.38 g/mol
• Exact Mass: 481.13
• IUPAC Name: 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(C(C)C)no1)NCCc1c[nH]c2ccccc12.I
• InChI: InChI=1S/C20H27N5O.HI/c1-4-21-20(24-13-16-11-19(14(2)3)25-26-16)22-10-9-15-12-23-18-8-6-5-7-17(15)18;/h5-8,11-12,14,23H,4,9-10,13H2,1-3H3,(H2,21,22,24);1H
• InChIKey: RIGOUHUINXPSPY-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 78.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.38
LogP ≤ 5	4.20
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-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111584591) is 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(C(C)C)no1)NCCc1c[nH]c2ccccc12.I.

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

The InChIKey is RIGOUHUINXPSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O.HI/c1-4-21-20(24-13-16-11-19(14(2)3)25-26-16)22-10-9-15-12-23-18-8-6-5-7-17(15)18;/h5-8,11-12,14,23H,4,9-10,13H2,1-3H3,(H2,21,22,24);1H.

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

1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 481.38 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111584591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).