1-[2-(2,3-dihydroindol-1-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide

C21H31IN4O2 — CID 111671531

About 1-[2-(2,3-dihydroindol-1-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide

1-[2-(2,3-dihydroindol-1-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide (PubChem CID 111671531) has the molecular formula C21H31IN4O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydroindol-1-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
• PubChem CID: 111671531
• Molecular Formula: C21H31IN4O2
• Molecular Weight: 498.41 g/mol
• Exact Mass: 498.15
• IUPAC Name: 1-[2-(2,3-dihydroindol-1-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1ccco1)NCC(C)N1CCc2ccccc21.I
• InChI: InChI=1S/C21H30N4O2.HI/c1-4-22-20(24-15-21(3,26)19-10-7-13-27-19)23-14-16(2)25-12-11-17-8-5-6-9-18(17)25;/h5-10,13,16,26H,4,11-12,14-15H2,1-3H3,(H2,22,23,24);1H
• InChIKey: VCAWTYGQAMWTLG-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 73.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.41
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-(2,3-dihydroindol-1-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide (CID 111671531) is 1-[2-(2,3-dihydroindol-1-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2,3-dihydroindol-1-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(2,3-dihydroindol-1-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccco1)NCC(C)N1CCc2ccccc21.I.

What is the InChIKey of 1-[2-(2,3-dihydroindol-1-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

The InChIKey is VCAWTYGQAMWTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.HI/c1-4-22-20(24-15-21(3,26)19-10-7-13-27-19)23-14-16(2)25-12-11-17-8-5-6-9-18(17)25;/h5-10,13,16,26H,4,11-12,14-15H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(2,3-dihydroindol-1-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

1-[2-(2,3-dihydroindol-1-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-dihydroindol-1-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide is sourced from PubChem (CID 111671531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).