1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide

C17H26IN5O2S — CID 110996202

IUPAC1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCCN1CCCS1(=O)=O.I
InChIInChI=1S/C17H25N5O2S.HI/c1-18-17(20-9-11-22-10-4-12-25(22,23)24)19-8-7-14-13-21-16-6-3-2-5-15(14)16;/h2-3,5-6,13,21H,4,7-12H2,1H3,(H2,18,19,20);1H
InChIKeyXWVFTAMCXFEDPJ-UHFFFAOYSA-N
MW491.40 g/mol
LogP1.53
Rot. Bonds6

About 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide

1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 110996202) has the molecular formula C17H26IN5O2S and a molecular weight of 491.40 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID110996202
Molecular FormulaC17H26IN5O2S
Molecular Weight491.40 g/mol
Exact Mass491.09
IUPAC Name1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCCN1CCCS1(=O)=O.I
InChIInChI=1S/C17H25N5O2S.HI/c1-18-17(20-9-11-22-10-4-12-25(22,23)24)19-8-7-14-13-21-16-6-3-2-5-15(14)16;/h2-3,5-6,13,21H,4,7-12H2,1H3,(H2,18,19,20);1H
InChIKeyXWVFTAMCXFEDPJ-UHFFFAOYSA-N
XLogP1.53
TPSA89.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.40
LogP ≤ 51.53
H-Bond Donors ≤ 53
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 110996204
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111499832
1-[3-(azepan-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110996654
1-[2-(diethylamino)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110996298
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 110995758
1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 75535407
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005488
1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111649625
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 110996954
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948806
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111787771
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833040

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide (CID 110996202) is 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2ccccc12)NCCN1CCCS1(=O)=O.I.
What is the InChIKey of 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is XWVFTAMCXFEDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2S.HI/c1-18-17(20-9-11-22-10-4-12-25(22,23)24)19-8-7-14-13-21-16-6-3-2-5-15(14)16;/h2-3,5-6,13,21H,4,7-12H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 491.40 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110996202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).