2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine

C21H26N4O2S — CID 111721459

IUPAC2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
SMILESN/C(=N\CCS(=O)(=O)N1CCc2ccccc21)Nc1cccc2c1CCCC2
InChIInChI=1S/C21H26N4O2S/c22-21(24-19-10-5-8-16-6-1-3-9-18(16)19)23-13-15-28(26,27)25-14-12-17-7-2-4-11-20(17)25/h2,4-5,7-8,10-11H,1,3,6,9,12-15H2,(H3,22,23,24)
InChIKeyPKQZQZDCODGEOI-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.68
Rot. Bonds5

About 2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine

2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine (PubChem CID 111721459) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine.

Molecular Properties

Compound Name2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
PubChem CID111721459
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
SMILESN/C(=N\CCS(=O)(=O)N1CCc2ccccc21)Nc1cccc2c1CCCC2
InChIInChI=1S/C21H26N4O2S/c22-21(24-19-10-5-8-16-6-1-3-9-18(16)19)23-13-15-28(26,27)25-14-12-17-7-2-4-11-20(17)25/h2,4-5,7-8,10-11H,1,3,6,9,12-15H2,(H3,22,23,24)
InChIKeyPKQZQZDCODGEOI-UHFFFAOYSA-N
XLogP2.68
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.68
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'}

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Related Compounds

1-cyclohexyl-2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]guanidine
CID 111083217
2-[2-(2-oxo-3H-indol-1-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 119142363
2-[2-(benzylsulfamoyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721167
2-(2-hydroxyethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720591
2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111810022
2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111083238
2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721585
N'-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]morpholine-4-carboximidamide
CID 111083219
2-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111720592
2-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111812467
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-(2-methoxyethyl)guanidine
CID 110918358
3-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]-N,N-dimethylpropanamide
CID 111721263

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine?
The IUPAC name of 2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine (CID 111721459) is 2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine.
What is the SMILES notation for 2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine?
The canonical SMILES for 2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine is N/C(=N\CCS(=O)(=O)N1CCc2ccccc21)Nc1cccc2c1CCCC2.
What is the InChIKey of 2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine?
The InChIKey is PKQZQZDCODGEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c22-21(24-19-10-5-8-16-6-1-3-9-18(16)19)23-13-15-28(26,27)25-14-12-17-7-2-4-11-20(17)25/h2,4-5,7-8,10-11H,1,3,6,9,12-15H2,(H3,22,23,24).
What are the key properties of 2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine?
2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine has a molecular weight of 398.53 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine is sourced from PubChem (CID 111721459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).