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

C17H23IN6O — CID 111601939

IUPAC1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1noc(C)n1)NCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C17H22N6O.HI/c1-3-18-17(21-11-16-22-12(2)24-23-16)19-9-8-13-10-20-15-7-5-4-6-14(13)15;/h4-7,10,20H,3,8-9,11H2,1-2H3,(H2,18,19,21);1H
InChIKeyPPSJWWHOJIBXJB-UHFFFAOYSA-N
MW454.32 g/mol
LogP2.78
Rot. Bonds6

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

1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111601939) has the molecular formula C17H23IN6O and a molecular weight of 454.32 g/mol. Its IUPAC name is 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111601939
Molecular FormulaC17H23IN6O
Molecular Weight454.32 g/mol
Exact Mass454.10
IUPAC Name1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1noc(C)n1)NCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C17H22N6O.HI/c1-3-18-17(21-11-16-22-12(2)24-23-16)19-9-8-13-10-20-15-7-5-4-6-14(13)15;/h4-7,10,20H,3,8-9,11H2,1-2H3,(H2,18,19,21);1H
InChIKeyPPSJWWHOJIBXJB-UHFFFAOYSA-N
XLogP2.78
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 52.78
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-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111602321
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-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-propylguanidine
CID 110996369
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110996746
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 111612479
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 110996112
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-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110997224
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109400928
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 110996636
1,3-diethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111465113
1-ethyl-2-[2-(1H-indol-3-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 110996306

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide (CID 111601939) is 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1noc(C)n1)NCCc1c[nH]c2ccccc12.I.
What is the InChIKey of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is PPSJWWHOJIBXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O.HI/c1-3-18-17(21-11-16-22-12(2)24-23-16)19-9-8-13-10-20-15-7-5-4-6-14(13)15;/h4-7,10,20H,3,8-9,11H2,1-2H3,(H2,18,19,21);1H.
What are the key properties of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 454.32 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111601939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).