2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C22H35IN4O3 — CID 111642147

About 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111642147) has the molecular formula C22H35IN4O3 and a molecular weight of 530.45 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111642147
• Molecular Formula: C22H35IN4O3
• Molecular Weight: 530.45 g/mol
• Exact Mass: 530.18
• IUPAC Name: 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(=O)N1CCc2ccccc21)NCCCOCC1CCOCC1.I
• InChI: InChI=1S/C22H34N4O3.HI/c1-2-23-22(24-11-5-13-29-17-18-9-14-28-15-10-18)25-16-21(27)26-12-8-19-6-3-4-7-20(19)26;/h3-4,6-7,18H,2,5,8-17H2,1H3,(H2,23,24,25);1H
• InChIKey: LYBJNVMGMAWVFT-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.45
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111642147) is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCc2ccccc21)NCCCOCC1CCOCC1.I.

What is the InChIKey of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is LYBJNVMGMAWVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3.HI/c1-2-23-22(24-11-5-13-29-17-18-9-14-28-15-10-18)25-16-21(27)26-12-8-19-6-3-4-7-20(19)26;/h3-4,6-7,18H,2,5,8-17H2,1H3,(H2,23,24,25);1H.

What are the key properties of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 530.45 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111642147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).