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

C22H31N7 — CID 111341325

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

1-ethyl-3-(3-indol-1-ylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine (PubChem CID 111341325) has the molecular formula C22H31N7 and a molecular weight of 393.54 g/mol. Its IUPAC name is 1-ethyl-3-(3-indol-1-ylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-(3-indol-1-ylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
• PubChem CID: 111341325
• Molecular Formula: C22H31N7
• Molecular Weight: 393.54 g/mol
• Exact Mass: 393.26
• IUPAC Name: 1-ethyl-3-(3-indol-1-ylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
• SMILES: CCN/C(=N\Cc1nnc2n1CCCCC2)NCCCn1ccc2ccccc21
• InChI: InChI=1S/C22H31N7/c1-2-23-22(25-17-21-27-26-20-11-4-3-7-15-29(20)21)24-13-8-14-28-16-12-18-9-5-6-10-19(18)28/h5-6,9-10,12,16H,2-4,7-8,11,13-15,17H2,1H3,(H2,23,24,25)
• InChIKey: ZPDMQUVTDRTUJH-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 72.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.54
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-indol-1-ylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?

The IUPAC name of 1-ethyl-3-(3-indol-1-ylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine (CID 111341325) is 1-ethyl-3-(3-indol-1-ylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine.

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

The canonical SMILES for 1-ethyl-3-(3-indol-1-ylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine is CCN/C(=N\Cc1nnc2n1CCCCC2)NCCCn1ccc2ccccc21.

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

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

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

1-ethyl-3-(3-indol-1-ylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine has a molecular weight of 393.54 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(3-indol-1-ylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine is sourced from PubChem (CID 111341325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).