1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C24H29IN6 — CID 110997224

IUPAC1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C24H28N6.HI/c1-2-25-24(26-14-12-20-17-27-23-11-6-5-10-22(20)23)28-16-19-8-3-4-9-21(19)18-30-15-7-13-29-30;/h3-11,13,15,17,27H,2,12,14,16,18H2,1H3,(H2,25,26,28);1H
InChIKeyRFYOKAZOUKGYTI-UHFFFAOYSA-N
MW528.44 g/mol
LogP4.33
Rot. Bonds8

About 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110997224) has the molecular formula C24H29IN6 and a molecular weight of 528.44 g/mol. Its IUPAC name is 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID110997224
Molecular FormulaC24H29IN6
Molecular Weight528.44 g/mol
Exact Mass528.15
IUPAC Name1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C24H28N6.HI/c1-2-25-24(26-14-12-20-17-27-23-11-6-5-10-22(20)23)28-16-19-8-3-4-9-21(19)18-30-15-7-13-29-30;/h3-11,13,15,17,27H,2,12,14,16,18H2,1H3,(H2,25,26,28);1H
InChIKeyRFYOKAZOUKGYTI-UHFFFAOYSA-N
XLogP4.33
TPSA70.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.44
LogP ≤ 54.33
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

1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 110996112
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111888012
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-propylguanidine
CID 110996369
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111394747
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111850695
1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111852192
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110995466
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111601939
1-ethyl-3-(2-methylsulfonylethyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111849693
1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851510
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111850723

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 110997224) is 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1Cn1cccn1)NCCc1c[nH]c2ccccc12.I.
What is the InChIKey of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is RFYOKAZOUKGYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6.HI/c1-2-25-24(26-14-12-20-17-27-23-11-6-5-10-22(20)23)28-16-19-8-3-4-9-21(19)18-30-15-7-13-29-30;/h3-11,13,15,17,27H,2,12,14,16,18H2,1H3,(H2,25,26,28);1H.
What are the key properties of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 528.44 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110997224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).