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

C21H29IN4O2S — CID 111635607

IUPAC1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1ccccc1CN/C(=N\C)NCCS(=O)(=O)N1CCc2ccccc21.I
InChIInChI=1S/C21H28N4O2S.HI/c1-3-17-8-4-5-10-19(17)16-24-21(22-2)23-13-15-28(26,27)25-14-12-18-9-6-7-11-20(18)25;/h4-11H,3,12-16H2,1-2H3,(H2,22,23,24);1H
InChIKeySWAHPHTXSUGDKT-UHFFFAOYSA-N
MW528.46 g/mol
LogP2.92
Rot. Bonds7

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

1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111635607) has the molecular formula C21H29IN4O2S and a molecular weight of 528.46 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111635607
Molecular FormulaC21H29IN4O2S
Molecular Weight528.46 g/mol
Exact Mass528.11
IUPAC Name1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1ccccc1CN/C(=N\C)NCCS(=O)(=O)N1CCc2ccccc21.I
InChIInChI=1S/C21H28N4O2S.HI/c1-3-17-8-4-5-10-19(17)16-24-21(22-2)23-13-15-28(26,27)25-14-12-18-9-6-7-11-20(18)25;/h4-11H,3,12-16H2,1-2H3,(H2,22,23,24);1H
InChIKeySWAHPHTXSUGDKT-UHFFFAOYSA-N
XLogP2.92
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.46
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111217703
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-pentylguanidine
CID 111129065
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555265
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-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609431
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-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853554
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551859
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111262556
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013799
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111356670
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-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111635607) is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide is CCc1ccccc1CN/C(=N\C)NCCS(=O)(=O)N1CCc2ccccc21.I.
What is the InChIKey of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is SWAHPHTXSUGDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S.HI/c1-3-17-8-4-5-10-19(17)16-24-21(22-2)23-13-15-28(26,27)25-14-12-18-9-6-7-11-20(18)25;/h4-11H,3,12-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 528.46 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111635607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).