N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide

C19H31IN4O2S — CID 109454257

About N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide

N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide (PubChem CID 109454257) has the molecular formula C19H31IN4O2S and a molecular weight of 506.45 g/mol. Its IUPAC name is N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
• PubChem CID: 109454257
• Molecular Formula: C19H31IN4O2S
• Molecular Weight: 506.45 g/mol
• Exact Mass: 506.12
• IUPAC Name: N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCCS(=O)(=O)N1CCc2ccccc21)N1CC(C)(C)C1(C)C.I
• InChI: InChI=1S/C19H30N4O2S.HI/c1-18(2)14-22(19(18,3)4)17(20-5)21-11-13-26(24,25)23-12-10-15-8-6-7-9-16(15)23;/h6-9H,10-14H2,1-5H3,(H,20,21);1H
• InChIKey: SISQUIIJBFIFKH-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 65.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.45
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
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 N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide (CID 109454257) is N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide is C/N=C(\NCCS(=O)(=O)N1CCc2ccccc21)N1CC(C)(C)C1(C)C.I.

What is the InChIKey of N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide?

The InChIKey is SISQUIIJBFIFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2S.HI/c1-18(2)14-22(19(18,3)4)17(20-5)21-11-13-26(24,25)23-12-10-15-8-6-7-9-16(15)23;/h6-9H,10-14H2,1-5H3,(H,20,21);1H.

What are the key properties of N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide?

N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide has a molecular weight of 506.45 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109454257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).