2-methyl-1-[2-(2-oxo-3H-indol-1-yl)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

C19H21N7O — CID 119116898

IUPAC2-methyl-1-[2-(2-oxo-3H-indol-1-yl)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESC/N=C(/NCCN1C(=O)Cc2ccccc21)NCc1nnc2ccccn12
InChIInChI=1S/C19H21N7O/c1-20-19(22-13-17-24-23-16-8-4-5-10-26(16)17)21-9-11-25-15-7-3-2-6-14(15)12-18(25)27/h2-8,10H,9,11-13H2,1H3,(H2,20,21,22)
InChIKeyBWEOWYUGLHXTDD-UHFFFAOYSA-N
MW363.43 g/mol
LogP0.98
Rot. Bonds5

About 2-methyl-1-[2-(2-oxo-3H-indol-1-yl)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

2-methyl-1-[2-(2-oxo-3H-indol-1-yl)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 119116898) has the molecular formula C19H21N7O and a molecular weight of 363.43 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-oxo-3H-indol-1-yl)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(2-oxo-3H-indol-1-yl)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
PubChem CID119116898
Molecular FormulaC19H21N7O
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Name2-methyl-1-[2-(2-oxo-3H-indol-1-yl)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESC/N=C(/NCCN1C(=O)Cc2ccccc21)NCc1nnc2ccccn12
InChIInChI=1S/C19H21N7O/c1-20-19(22-13-17-24-23-16-8-4-5-10-26(16)17)21-9-11-25-15-7-3-2-6-14(15)12-18(25)27/h2-8,10H,9,11-13H2,1H3,(H2,20,21,22)
InChIKeyBWEOWYUGLHXTDD-UHFFFAOYSA-N
XLogP0.98
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014340
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013799
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111559030
1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine;hydroiodide
CID 119129873
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013834
1-[(3-chlorophenyl)methyl]-2-methyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine;hydroiodide
CID 119130536
2,2-dimethyl-N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide
CID 111015213
1-benzyl-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 110954264
2-methyl-1-nonyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015915
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016564
2-methyl-1-[2-(N-methylanilino)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016143
1-(4,4-dimethylpentyl)-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111638021

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-oxo-3H-indol-1-yl)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The IUPAC name of 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) is 2-methyl-1-[2-(2-oxo-3H-indol-1-yl)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(2-oxo-3H-indol-1-yl)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(2-oxo-3H-indol-1-yl)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is C/N=C(/NCCN1C(=O)Cc2ccccc21)NCc1nnc2ccccn12.
What is the InChIKey of 2-methyl-1-[2-(2-oxo-3H-indol-1-yl)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The InChIKey is BWEOWYUGLHXTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O/c1-20-19(22-13-17-24-23-16-8-4-5-10-26(16)17)21-9-11-25-15-7-3-2-6-14(15)12-18(25)27/h2-8,10H,9,11-13H2,1H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[2-(2-oxo-3H-indol-1-yl)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
2-methyl-1-[2-(2-oxo-3H-indol-1-yl)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 363.43 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-oxo-3H-indol-1-yl)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 119116898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).