1-(1-cyclopentylpyrrolidin-3-yl)-2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine;hydroiodide

C22H36IN5O2S — CID 111918978

About 1-(1-cyclopentylpyrrolidin-3-yl)-2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine;hydroiodide

1-(1-cyclopentylpyrrolidin-3-yl)-2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111918978) has the molecular formula C22H36IN5O2S and a molecular weight of 561.53 g/mol. Its IUPAC name is 1-(1-cyclopentylpyrrolidin-3-yl)-2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-cyclopentylpyrrolidin-3-yl)-2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111918978
• Molecular Formula: C22H36IN5O2S
• Molecular Weight: 561.53 g/mol
• Exact Mass: 561.16
• IUPAC Name: 1-(1-cyclopentylpyrrolidin-3-yl)-2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\CCS(=O)(=O)N1CCc2ccccc21)NC1CCN(C2CCCC2)C1.I
• InChI: InChI=1S/C22H35N5O2S.HI/c1-2-23-22(25-19-12-14-26(17-19)20-8-4-5-9-20)24-13-16-30(28,29)27-15-11-18-7-3-6-10-21(18)27;/h3,6-7,10,19-20H,2,4-5,8-9,11-17H2,1H3,(H2,23,24,25);1H
• InChIKey: JOYJNJZSQOCMQI-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.53
LogP ≤ 5	2.57
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-(1-cyclopentylpyrrolidin-3-yl)-2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine;hydroiodide (CID 111918978) is 1-(1-cyclopentylpyrrolidin-3-yl)-2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine;hydroiodide.

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

The canonical SMILES for 1-(1-cyclopentylpyrrolidin-3-yl)-2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCS(=O)(=O)N1CCc2ccccc21)NC1CCN(C2CCCC2)C1.I.

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

The InChIKey is JOYJNJZSQOCMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2S.HI/c1-2-23-22(25-19-12-14-26(17-19)20-8-4-5-9-20)24-13-16-30(28,29)27-15-11-18-7-3-6-10-21(18)27;/h3,6-7,10,19-20H,2,4-5,8-9,11-17H2,1H3,(H2,23,24,25);1H.

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

1-(1-cyclopentylpyrrolidin-3-yl)-2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 561.53 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-cyclopentylpyrrolidin-3-yl)-2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111918978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).