2-[2-(2,3-dihydroindol-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

C17H29IN4S — CID 111343888

IUPAC2-[2-(2,3-dihydroindol-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCc2ccccc21)NCCSC.I
InChIInChI=1S/C17H28N4S.HI/c1-4-18-17(19-10-12-22-3)20-13-14(2)21-11-9-15-7-5-6-8-16(15)21;/h5-8,14H,4,9-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyWWNNFAHGOQDLMP-UHFFFAOYSA-N
MW448.42 g/mol
LogP2.97
Rot. Bonds7

About 2-[2-(2,3-dihydroindol-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

2-[2-(2,3-dihydroindol-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111343888) has the molecular formula C17H29IN4S and a molecular weight of 448.42 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2,3-dihydroindol-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111343888
Molecular FormulaC17H29IN4S
Molecular Weight448.42 g/mol
Exact Mass448.12
IUPAC Name2-[2-(2,3-dihydroindol-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCc2ccccc21)NCCSC.I
InChIInChI=1S/C17H28N4S.HI/c1-4-18-17(19-10-12-22-3)20-13-14(2)21-11-9-15-7-5-6-8-16(15)21;/h5-8,14H,4,9-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyWWNNFAHGOQDLMP-UHFFFAOYSA-N
XLogP2.97
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 52.97
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,3-dihydroindol-1-yl)propyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971973
2-[2-(2,3-dihydroindol-1-yl)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234652
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626977
3-[2-[[N'-[2-(2,3-dihydroindol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632091
2-[2-(2,3-dihydroindol-1-yl)propyl]-1-(3-methylbutyl)guanidine
CID 111067766
1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343670
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine
CID 111343669
1-[2-(2,3-dihydroindol-1-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111671531
4-[[[[2-(2,3-dihydroindol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873810
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111894922
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111305062
1-ethyl-3-(2-methylsulfanylethyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111345869

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111343888) is 2-[2-(2,3-dihydroindol-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2,3-dihydroindol-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2,3-dihydroindol-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCc2ccccc21)NCCSC.I.
What is the InChIKey of 2-[2-(2,3-dihydroindol-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is WWNNFAHGOQDLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4S.HI/c1-4-18-17(19-10-12-22-3)20-13-14(2)21-11-9-15-7-5-6-8-16(15)21;/h5-8,14H,4,9-13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-[2-(2,3-dihydroindol-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
2-[2-(2,3-dihydroindol-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 448.42 g/mol, XLogP of 2.97, 7 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-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111343888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).