2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine

C22H23ClN6O — CID 111612479

IUPAC2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1nc(-c2cccc(Cl)c2)no1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H23ClN6O/c1-2-24-22(25-11-10-16-13-26-19-9-4-3-8-18(16)19)27-14-20-28-21(29-30-20)15-6-5-7-17(23)12-15/h3-9,12-13,26H,2,10-11,14H2,1H3,(H2,24,25,27)
InChIKeyDYHMQQMSTCSHJO-UHFFFAOYSA-N
MW422.92 g/mol
LogP4.17
Rot. Bonds7

About 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine

2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine (PubChem CID 111612479) has the molecular formula C22H23ClN6O and a molecular weight of 422.92 g/mol. Its IUPAC name is 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
PubChem CID111612479
Molecular FormulaC22H23ClN6O
Molecular Weight422.92 g/mol
Exact Mass422.16
IUPAC Name2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1nc(-c2cccc(Cl)c2)no1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H23ClN6O/c1-2-24-22(25-11-10-16-13-26-19-9-4-3-8-18(16)19)27-14-20-28-21(29-30-20)15-6-5-7-17(23)12-15/h3-9,12-13,26H,2,10-11,14H2,1H3,(H2,24,25,27)
InChIKeyDYHMQQMSTCSHJO-UHFFFAOYSA-N
XLogP4.17
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 54.17
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

2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111612616
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111612831
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111588368
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-propylguanidine
CID 111588295
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111601939
1-(3-butoxypropyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine
CID 111612453
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111588232
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584591
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111588222
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111890294
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111588015
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
CID 111612799

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine?
The IUPAC name of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine (CID 111612479) is 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine.
What is the SMILES notation for 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine?
The canonical SMILES for 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine is CCN/C(=N\Cc1nc(-c2cccc(Cl)c2)no1)NCCc1c[nH]c2ccccc12.
What is the InChIKey of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine?
The InChIKey is DYHMQQMSTCSHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O/c1-2-24-22(25-11-10-16-13-26-19-9-4-3-8-18(16)19)27-14-20-28-21(29-30-20)15-6-5-7-17(23)12-15/h3-9,12-13,26H,2,10-11,14H2,1H3,(H2,24,25,27).
What are the key properties of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine?
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine has a molecular weight of 422.92 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine is sourced from PubChem (CID 111612479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).