1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide

C22H32IN7 — CID 110997240

About 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide

1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 110997240) has the molecular formula C22H32IN7 and a molecular weight of 521.45 g/mol. Its IUPAC name is 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 110997240
• Molecular Formula: C22H32IN7
• Molecular Weight: 521.45 g/mol
• Exact Mass: 521.18
• IUPAC Name: 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCc1nnc2n1CCCCC2)NCCc1c[nH]c2ccccc12.I
• InChI: InChI=1S/C22H31N7.HI/c1-2-23-22(24-13-11-17-16-26-19-9-6-5-8-18(17)19)25-14-12-21-28-27-20-10-4-3-7-15-29(20)21;/h5-6,8-9,16,26H,2-4,7,10-15H2,1H3,(H2,23,24,25);1H
• InChIKey: NEJVXGLKOWQNBL-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 82.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide (CID 110997240) is 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1nnc2n1CCCCC2)NCCc1c[nH]c2ccccc12.I.

What is the InChIKey of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide?

The InChIKey is NEJVXGLKOWQNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7.HI/c1-2-23-22(24-13-11-17-16-26-19-9-6-5-8-18(17)19)25-14-12-21-28-27-20-10-4-3-7-15-29(20)21;/h5-6,8-9,16,26H,2-4,7,10-15H2,1H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide?

1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 521.45 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110997240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).