1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide

C24H33IN4O2 — CID 109410242

About 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide

1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 109410242) has the molecular formula C24H33IN4O2 and a molecular weight of 536.46 g/mol. Its IUPAC name is 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
• PubChem CID: 109410242
• Molecular Formula: C24H33IN4O2
• Molecular Weight: 536.46 g/mol
• Exact Mass: 536.16
• IUPAC Name: 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(CO)c1ccccc1)NCCCC(=O)N1CCc2ccccc21.I
• InChI: InChI=1S/C24H32N4O2.HI/c1-2-25-24(27-17-21(18-29)19-9-4-3-5-10-19)26-15-8-13-23(30)28-16-14-20-11-6-7-12-22(20)28;/h3-7,9-12,21,29H,2,8,13-18H2,1H3,(H2,25,26,27);1H
• InChIKey: VCBZNECUZZYYPG-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 76.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide (CID 109410242) is 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(CO)c1ccccc1)NCCCC(=O)N1CCc2ccccc21.I.

What is the InChIKey of 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide?

The InChIKey is VCBZNECUZZYYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2.HI/c1-2-25-24(27-17-21(18-29)19-9-4-3-5-10-19)26-15-8-13-23(30)28-16-14-20-11-6-7-12-22(20)28;/h3-7,9-12,21,29H,2,8,13-18H2,1H3,(H2,25,26,27);1H.

What are the key properties of 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide?

1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 536.46 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109410242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).