1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine

C22H28N4O3S — CID 111555265

IUPAC1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1CN/C(=N\C)NCCS(=O)(=O)N1CCc2ccccc21
InChIInChI=1S/C22H28N4O3S/c1-3-15-29-21-11-7-5-9-19(21)17-25-22(23-2)24-13-16-30(27,28)26-14-12-18-8-4-6-10-20(18)26/h3-11H,1,12-17H2,2H3,(H2,23,24,25)
InChIKeyYYBMLUPMFTXDJP-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.31
Rot. Bonds9

About 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine

1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine (PubChem CID 111555265) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
PubChem CID111555265
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1CN/C(=N\C)NCCS(=O)(=O)N1CCc2ccccc21
InChIInChI=1S/C22H28N4O3S/c1-3-15-29-21-11-7-5-9-19(21)17-25-22(23-2)24-13-16-30(27,28)26-14-12-18-8-4-6-10-20(18)26/h3-11H,1,12-17H2,2H3,(H2,23,24,25)
InChIKeyYYBMLUPMFTXDJP-UHFFFAOYSA-N
XLogP2.31
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.31
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': 'isolated_alkene', 'substructure': 'N/A'}

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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]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111635607
2-methyl-1-(2-methylsulfonylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555251
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111982547
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111982546
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-pentylguanidine
CID 111129065
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
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111555967
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]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111214876
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013799

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine (CID 111555265) is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine is C=CCOc1ccccc1CN/C(=N\C)NCCS(=O)(=O)N1CCc2ccccc21.
What is the InChIKey of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The InChIKey is YYBMLUPMFTXDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-3-15-29-21-11-7-5-9-19(21)17-25-22(23-2)24-13-16-30(27,28)26-14-12-18-8-4-6-10-20(18)26/h3-11H,1,12-17H2,2H3,(H2,23,24,25).
What are the key properties of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine has a molecular weight of 428.56 g/mol, XLogP of 2.31, 9 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-prop-2-enoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111555265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).