2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide

C19H33IN4O2S — CID 111083238

About 2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide

2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide (PubChem CID 111083238) has the molecular formula C19H33IN4O2S and a molecular weight of 508.47 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
• PubChem CID: 111083238
• Molecular Formula: C19H33IN4O2S
• Molecular Weight: 508.47 g/mol
• Exact Mass: 508.14
• IUPAC Name: 2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
• SMILES: CC(C)CCCC(C)N/C(N)=N/CCS(=O)(=O)N1CCc2ccccc21.I
• InChI: InChI=1S/C19H32N4O2S.HI/c1-15(2)7-6-8-16(3)22-19(20)21-12-14-26(24,25)23-13-11-17-9-4-5-10-18(17)23;/h4-5,9-10,15-16H,6-8,11-14H2,1-3H3,(H3,20,21,22);1H
• InChIKey: PVGZAODMGNTUAL-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 87.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.47
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
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 2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide?

The IUPAC name of 2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide (CID 111083238) is 2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide?

The canonical SMILES for 2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide is CC(C)CCCC(C)N/C(N)=N/CCS(=O)(=O)N1CCc2ccccc21.I.

What is the InChIKey of 2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide?

The InChIKey is PVGZAODMGNTUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S.HI/c1-15(2)7-6-8-16(3)22-19(20)21-12-14-26(24,25)23-13-11-17-9-4-5-10-18(17)23;/h4-5,9-10,15-16H,6-8,11-14H2,1-3H3,(H3,20,21,22);1H.

What are the key properties of 2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide?

2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide has a molecular weight of 508.47 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111083238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).