1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide

C19H32IN5O2S — CID 111262556

IUPAC1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N\C)NCCS(=O)(=O)N1CCc2ccccc21.I
InChIInChI=1S/C19H31N5O2S.HI/c1-3-23-12-6-8-17(23)15-22-19(20-2)21-11-14-27(25,26)24-13-10-16-7-4-5-9-18(16)24;/h4-5,7,9,17H,3,6,8,10-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyFNISBXAVLWAJEQ-UHFFFAOYSA-N
MW521.47 g/mol
LogP1.65
Rot. Bonds7

About 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide

1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111262556) has the molecular formula C19H32IN5O2S and a molecular weight of 521.47 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111262556
Molecular FormulaC19H32IN5O2S
Molecular Weight521.47 g/mol
Exact Mass521.13
IUPAC Name1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N\C)NCCS(=O)(=O)N1CCc2ccccc21.I
InChIInChI=1S/C19H31N5O2S.HI/c1-3-23-12-6-8-17(23)15-22-19(20-2)21-11-14-27(25,26)24-13-10-16-7-4-5-9-18(16)24;/h4-5,7,9,17H,3,6,8,10-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyFNISBXAVLWAJEQ-UHFFFAOYSA-N
XLogP1.65
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.47
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111635607
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-pentylguanidine
CID 111129065
1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine
CID 111622906
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609431
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111261454
1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine
CID 111209434
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194033
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111356670
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109444231
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111217703
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111783502
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111226329

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 111262556) is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide is CCN1CCCC1CN/C(=N\C)NCCS(=O)(=O)N1CCc2ccccc21.I.
What is the InChIKey of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is FNISBXAVLWAJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2S.HI/c1-3-23-12-6-8-17(23)15-22-19(20-2)21-11-14-27(25,26)24-13-10-16-7-4-5-9-18(16)24;/h4-5,7,9,17H,3,6,8,10-15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 521.47 g/mol, XLogP of 1.65, 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]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111262556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).