1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide

C22H36IN5O — CID 110997332

About 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide

1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (PubChem CID 110997332) has the molecular formula C22H36IN5O and a molecular weight of 513.47 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
• PubChem CID: 110997332
• Molecular Formula: C22H36IN5O
• Molecular Weight: 513.47 g/mol
• Exact Mass: 513.20
• IUPAC Name: 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
• SMILES: C/N=C(/NCCc1c[nH]c2ccccc12)NCC(CC(C)C)N1CCOCC1.I
• InChI: InChI=1S/C22H35N5O.HI/c1-17(2)14-19(27-10-12-28-13-11-27)16-26-22(23-3)24-9-8-18-15-25-21-7-5-4-6-20(18)21;/h4-7,15,17,19,25H,8-14,16H2,1-3H3,(H2,23,24,26);1H
• InChIKey: QLQDUWANJDFMJF-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 64.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.47
LogP ≤ 5	3.24
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-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (CID 110997332) is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2ccccc12)NCC(CC(C)C)N1CCOCC1.I.

What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?

The InChIKey is QLQDUWANJDFMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O.HI/c1-17(2)14-19(27-10-12-28-13-11-27)16-26-22(23-3)24-9-8-18-15-25-21-7-5-4-6-20(18)21;/h4-7,15,17,19,25H,8-14,16H2,1-3H3,(H2,23,24,26);1H.

What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?

1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide has a molecular weight of 513.47 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is sourced from PubChem (CID 110997332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).