1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C22H35IN4O3 — CID 111560189

About 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111560189) has the molecular formula C22H35IN4O3 and a molecular weight of 530.45 g/mol. Its IUPAC name is 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111560189
• Molecular Formula: C22H35IN4O3
• Molecular Weight: 530.45 g/mol
• Exact Mass: 530.18
• IUPAC Name: 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCC1CCCO1)NCCCC(=O)N1CCc2ccccc21.I
• InChI: InChI=1S/C22H34N4O3.HI/c1-23-22(25-13-6-15-28-17-19-8-5-16-29-19)24-12-4-10-21(27)26-14-11-18-7-2-3-9-20(18)26;/h2-3,7,9,19H,4-6,8,10-17H2,1H3,(H2,23,24,25);1H
• InChIKey: FEPWALNJLSKTEU-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.45
LogP ≤ 5	2.72
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 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111560189) is 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCCO1)NCCCC(=O)N1CCc2ccccc21.I.

What is the InChIKey of 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is FEPWALNJLSKTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3.HI/c1-23-22(25-13-6-15-28-17-19-8-5-16-29-19)24-12-4-10-21(27)26-14-11-18-7-2-3-9-20(18)26;/h2-3,7,9,19H,4-6,8,10-17H2,1H3,(H2,23,24,25);1H.

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

1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 530.45 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111560189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).