1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C21H24IN7 — CID 110996704

IUPAC1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCc1nncn1-c1ccccc1.I
InChIInChI=1S/C21H23N7.HI/c1-22-21(23-12-11-16-13-24-19-10-6-5-9-18(16)19)25-14-20-27-26-15-28(20)17-7-3-2-4-8-17;/h2-10,13,15,24H,11-12,14H2,1H3,(H2,22,23,25);1H
InChIKeyHMMKKVYXRKZFON-UHFFFAOYSA-N
MW501.38 g/mol
LogP3.27
Rot. Bonds6

About 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 110996704) has the molecular formula C21H24IN7 and a molecular weight of 501.38 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID110996704
Molecular FormulaC21H24IN7
Molecular Weight501.38 g/mol
Exact Mass501.11
IUPAC Name1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCc1nncn1-c1ccccc1.I
InChIInChI=1S/C21H23N7.HI/c1-22-21(23-12-11-16-13-24-19-10-6-5-9-18(16)19)25-14-20-27-26-15-28(20)17-7-3-2-4-8-17;/h2-10,13,15,24H,11-12,14H2,1H3,(H2,22,23,25);1H
InChIKeyHMMKKVYXRKZFON-UHFFFAOYSA-N
XLogP3.27
TPSA82.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.38
LogP ≤ 53.27
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111972595
2-methyl-1-(2-phenylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111136322
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 110997243
1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111892038
2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193790
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111358277
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111779710
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110997300
2-methyl-1-(2-phenylsulfanylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111373246
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111972171
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111175670
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 110996484

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 110996704) is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2ccccc12)NCc1nncn1-c1ccccc1.I.
What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is HMMKKVYXRKZFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7.HI/c1-22-21(23-12-11-16-13-24-19-10-6-5-9-18(16)19)25-14-20-27-26-15-28(20)17-7-3-2-4-8-17;/h2-10,13,15,24H,11-12,14H2,1H3,(H2,22,23,25);1H.
What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 501.38 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110996704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).