1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-pentylguanidine

C17H28N4O2S — CID 111129065

IUPAC1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCCS(=O)(=O)N1CCc2ccccc21
InChIInChI=1S/C17H28N4O2S/c1-3-4-7-11-19-17(18-2)20-12-14-24(22,23)21-13-10-15-8-5-6-9-16(15)21/h5-6,8-9H,3-4,7,10-14H2,1-2H3,(H2,18,19,20)
InChIKeyLEWJYCYQJCFNCQ-UHFFFAOYSA-N
MW352.50 g/mol
LogP1.73
Rot. Bonds8

About 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-pentylguanidine

1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-pentylguanidine (PubChem CID 111129065) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-pentylguanidine.

Molecular Properties

Compound Name1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-pentylguanidine
PubChem CID111129065
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC Name1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCCS(=O)(=O)N1CCc2ccccc21
InChIInChI=1S/C17H28N4O2S/c1-3-4-7-11-19-17(18-2)20-12-14-24(22,23)21-13-10-15-8-5-6-9-16(15)21/h5-6,8-9H,3-4,7,10-14H2,1-2H3,(H2,18,19,20)
InChIKeyLEWJYCYQJCFNCQ-UHFFFAOYSA-N
XLogP1.73
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]octanamide
CID 55662696
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111356670
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-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111217703
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111226329
1-[5-(diethylamino)pentan-2-yl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine
CID 110998093
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111262556
1-[5-(diethylamino)pentan-2-yl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine;hydroiodide
CID 110998092
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853554

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-pentylguanidine?
The IUPAC name of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-pentylguanidine (CID 111129065) is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-pentylguanidine.
What is the SMILES notation for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-pentylguanidine?
The canonical SMILES for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-pentylguanidine is CCCCCN/C(=N\C)NCCS(=O)(=O)N1CCc2ccccc21.
What is the InChIKey of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-pentylguanidine?
The InChIKey is LEWJYCYQJCFNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-3-4-7-11-19-17(18-2)20-12-14-24(22,23)21-13-10-15-8-5-6-9-16(15)21/h5-6,8-9H,3-4,7,10-14H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-pentylguanidine?
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-pentylguanidine has a molecular weight of 352.50 g/mol, XLogP of 1.73, 8 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-methyl-3-pentylguanidine is sourced from PubChem (CID 111129065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).