1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine

C21H30N6O — CID 111981321

IUPAC1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESCCc1cccc2c(CCN/C(=N/C)NCCc3nc(C(C)C)no3)c[nH]c12
InChIInChI=1S/C21H30N6O/c1-5-15-7-6-8-17-16(13-25-19(15)17)9-11-23-21(22-4)24-12-10-18-26-20(14(2)3)27-28-18/h6-8,13-14,25H,5,9-12H2,1-4H3,(H2,22,23,24)
InChIKeyUBJMDZSBGIQPNV-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.19
Rot. Bonds8

About 1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine

1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (PubChem CID 111981321) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
PubChem CID111981321
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESCCc1cccc2c(CCN/C(=N/C)NCCc3nc(C(C)C)no3)c[nH]c12
InChIInChI=1S/C21H30N6O/c1-5-15-7-6-8-17-16(13-25-19(15)17)9-11-23-21(22-4)24-12-10-18-26-20(14(2)3)27-28-18/h6-8,13-14,25H,5,9-12H2,1-4H3,(H2,22,23,24)
InChIKeyUBJMDZSBGIQPNV-UHFFFAOYSA-N
XLogP3.19
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.19
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-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111835579
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554330
1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111835793
1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109407356
1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111837140
1-(3,3-diphenylpropyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554623
2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111554088
2-methyl-1-(4-phenylbutan-2-yl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111781487
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109396733
2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111554447
1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111840154
2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111554446

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (CID 111981321) is 1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is CCc1cccc2c(CCN/C(=N/C)NCCc3nc(C(C)C)no3)c[nH]c12.
What is the InChIKey of 1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The InChIKey is UBJMDZSBGIQPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c1-5-15-7-6-8-17-16(13-25-19(15)17)9-11-23-21(22-4)24-12-10-18-26-20(14(2)3)27-28-18/h6-8,13-14,25H,5,9-12H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine has a molecular weight of 382.51 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is sourced from PubChem (CID 111981321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).