1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

C20H22F3IN4O — CID 111871714

About 1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111871714) has the molecular formula C20H22F3IN4O and a molecular weight of 518.32 g/mol. Its IUPAC name is 1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111871714
• Molecular Formula: C20H22F3IN4O
• Molecular Weight: 518.32 g/mol
• Exact Mass: 518.08
• IUPAC Name: 1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(OCC(F)(F)F)cc1)NCc1cc2ccccc2[nH]1.I
• InChI: InChI=1S/C20H21F3N4O.HI/c1-24-19(26-12-16-10-15-4-2-3-5-18(15)27-16)25-11-14-6-8-17(9-7-14)28-13-20(21,22)23;/h2-10,27H,11-13H2,1H3,(H2,24,25,26);1H
• InChIKey: OYOZZESXRSTOEC-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 61.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.32
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

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-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111871714) is 1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(OCC(F)(F)F)cc1)NCc1cc2ccccc2[nH]1.I.

What is the InChIKey of 1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is OYOZZESXRSTOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O.HI/c1-24-19(26-12-16-10-15-4-2-3-5-18(15)27-16)25-11-14-6-8-17(9-7-14)28-13-20(21,22)23;/h2-10,27H,11-13H2,1H3,(H2,24,25,26);1H.

What are the key properties of 1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 518.32 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111871714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).