1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

C19H23N7O2S — CID 111013799

IUPAC1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESC/N=C(/NCCS(=O)(=O)N1CCc2ccccc21)NCc1nnc2ccccn12
InChIInChI=1S/C19H23N7O2S/c1-20-19(22-14-18-24-23-17-8-4-5-11-25(17)18)21-10-13-29(27,28)26-12-9-15-6-2-3-7-16(15)26/h2-8,11H,9-10,12-14H2,1H3,(H2,20,21,22)
InChIKeyFNDICALNJUHAED-UHFFFAOYSA-N
MW413.51 g/mol
LogP0.79
Rot. Bonds6

About 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111013799) has the molecular formula C19H23N7O2S and a molecular weight of 413.51 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
PubChem CID111013799
Molecular FormulaC19H23N7O2S
Molecular Weight413.51 g/mol
Exact Mass413.16
IUPAC Name1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESC/N=C(/NCCS(=O)(=O)N1CCc2ccccc21)NCc1nnc2ccccn12
InChIInChI=1S/C19H23N7O2S/c1-20-19(22-14-18-24-23-17-8-4-5-11-25(17)18)21-10-13-29(27,28)26-12-9-15-6-2-3-7-16(15)26/h2-8,11H,9-10,12-14H2,1H3,(H2,20,21,22)
InChIKeyFNDICALNJUHAED-UHFFFAOYSA-N
XLogP0.79
TPSA103.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013800
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111635607
2-methyl-1-[2-(2-oxo-3H-indol-1-yl)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 119116898
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-pentylguanidine
CID 111129065
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111217703
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551859
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194033
1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111578206
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-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555265
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111356670

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The IUPAC name of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111013799) is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is C/N=C(/NCCS(=O)(=O)N1CCc2ccccc21)NCc1nnc2ccccn12.
What is the InChIKey of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The InChIKey is FNDICALNJUHAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2S/c1-20-19(22-14-18-24-23-17-8-4-5-11-25(17)18)21-10-13-29(27,28)26-12-9-15-6-2-3-7-16(15)26/h2-8,11H,9-10,12-14H2,1H3,(H2,20,21,22).
What are the key properties of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 413.51 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111013799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).