2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine

C21H25N7 — CID 111973990

IUPAC2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCCc1nnc2ccccn12
InChIInChI=1S/C21H25N7/c1-15-6-7-17-16(14-25-18(17)13-15)8-10-23-21(22-2)24-11-9-20-27-26-19-5-3-4-12-28(19)20/h3-7,12-14,25H,8-11H2,1-2H3,(H2,22,23,24)
InChIKeyRKLIVLAXNOIXEM-UHFFFAOYSA-N
MW375.48 g/mol
LogP2.47
Rot. Bonds6

About 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine

2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine (PubChem CID 111973990) has the molecular formula C21H25N7 and a molecular weight of 375.48 g/mol. Its IUPAC name is 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
PubChem CID111973990
Molecular FormulaC21H25N7
Molecular Weight375.48 g/mol
Exact Mass375.22
IUPAC Name2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCCc1nnc2ccccn12
InChIInChI=1S/C21H25N7/c1-15-6-7-17-16(14-25-18(17)13-15)8-10-23-21(22-2)24-11-9-20-27-26-19-5-3-4-12-28(19)20/h3-7,12-14,25H,8-11H2,1-2H3,(H2,22,23,24)
InChIKeyRKLIVLAXNOIXEM-UHFFFAOYSA-N
XLogP2.47
TPSA82.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014800
2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111780150
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111974277
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111973650
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111229247
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111622032
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111264534
2-methyl-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474651
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127001
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111973659
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111780182
2-methyl-1-propan-2-yl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111125756

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine (CID 111973990) is 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine is C/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCCc1nnc2ccccn12.
What is the InChIKey of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The InChIKey is RKLIVLAXNOIXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7/c1-15-6-7-17-16(14-25-18(17)13-15)8-10-23-21(22-2)24-11-9-20-27-26-19-5-3-4-12-28(19)20/h3-7,12-14,25H,8-11H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine has a molecular weight of 375.48 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine is sourced from PubChem (CID 111973990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).