1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-(2-methylprop-2-enyl)guanidine

C15H22N4O2S — CID 111083281

IUPAC1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCS(=O)(=O)N1CCc2ccccc21
InChIInChI=1S/C15H22N4O2S/c1-12(2)11-18-15(16)17-8-10-22(20,21)19-9-7-13-5-3-4-6-14(13)19/h3-6H,1,7-11H2,2H3,(H3,16,17,18)
InChIKeyJNRKZCSWYOLPQV-UHFFFAOYSA-N
MW322.43 g/mol
LogP0.86
Rot. Bonds6

About 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-(2-methylprop-2-enyl)guanidine

1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-(2-methylprop-2-enyl)guanidine (PubChem CID 111083281) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-(2-methylprop-2-enyl)guanidine
PubChem CID111083281
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC Name1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCS(=O)(=O)N1CCc2ccccc21
InChIInChI=1S/C15H22N4O2S/c1-12(2)11-18-15(16)17-8-10-22(20,21)19-9-7-13-5-3-4-6-14(13)19/h3-6H,1,7-11H2,2H3,(H3,16,17,18)
InChIKeyJNRKZCSWYOLPQV-UHFFFAOYSA-N
XLogP0.86
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 50.86
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-(2-methoxyethyl)guanidine
CID 110918358
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111226329
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946559
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-pentylguanidine
CID 111129065
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-(2-methylprop-2-enyl)guanidine
CID 111811082
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]octanamide
CID 55662696
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111635607
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184960
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-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111201191
1-(2,6-diethylphenyl)-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]urea
CID 55696623
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109444231

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-(2-methylprop-2-enyl)guanidine (CID 111083281) is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-(2-methylprop-2-enyl)guanidine is C=C(C)C/N=C(\N)NCCS(=O)(=O)N1CCc2ccccc21.
What is the InChIKey of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-(2-methylprop-2-enyl)guanidine?
The InChIKey is JNRKZCSWYOLPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S/c1-12(2)11-18-15(16)17-8-10-22(20,21)19-9-7-13-5-3-4-6-14(13)19/h3-6H,1,7-11H2,2H3,(H3,16,17,18).
What are the key properties of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-(2-methylprop-2-enyl)guanidine?
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-(2-methylprop-2-enyl)guanidine has a molecular weight of 322.43 g/mol, XLogP of 0.86, 6 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]-2-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 111083281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).