1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C19H26IN5O2S — CID 111194033

About 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111194033) has the molecular formula C19H26IN5O2S and a molecular weight of 515.42 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111194033
• Molecular Formula: C19H26IN5O2S
• Molecular Weight: 515.42 g/mol
• Exact Mass: 515.09
• IUPAC Name: 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1ccccn1)NCCS(=O)(=O)N1CCc2ccccc21.I
• InChI: InChI=1S/C19H25N5O2S.HI/c1-20-19(22-12-9-17-7-4-5-11-21-17)23-13-15-27(25,26)24-14-10-16-6-2-3-8-18(16)24;/h2-8,11H,9-10,12-15H2,1H3,(H2,20,22,23);1H
• InChIKey: MVWKVVNXDVLBAP-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 86.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.42
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
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-ylsulfonyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111194033) is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is C/N=C(\NCCc1ccccn1)NCCS(=O)(=O)N1CCc2ccccc21.I.

What is the InChIKey of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The InChIKey is MVWKVVNXDVLBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2S.HI/c1-20-19(22-12-9-17-7-4-5-11-21-17)23-13-15-27(25,26)24-14-10-16-6-2-3-8-18(16)24;/h2-8,11H,9-10,12-15H2,1H3,(H2,20,22,23);1H.

What are the key properties of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 515.42 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111194033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).