5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-butyl-1,2,4-oxadiazole

C14H23N3O — CID 79404883

IUPAC5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-butyl-1,2,4-oxadiazole
SMILESCCCCc1noc(C2CC3CCCCC3N2)n1
InChIInChI=1S/C14H23N3O/c1-2-3-8-13-16-14(18-17-13)12-9-10-6-4-5-7-11(10)15-12/h10-12,15H,2-9H2,1H3
InChIKeyMSOMNKDOOPBIGN-UHFFFAOYSA-N
MW249.36 g/mol
LogP3.01
Rot. Bonds4

About 5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-butyl-1,2,4-oxadiazole

5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-butyl-1,2,4-oxadiazole (PubChem CID 79404883) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-butyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-butyl-1,2,4-oxadiazole
PubChem CID79404883
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-butyl-1,2,4-oxadiazole
SMILESCCCCc1noc(C2CC3CCCCC3N2)n1
InChIInChI=1S/C14H23N3O/c1-2-3-8-13-16-14(18-17-13)12-9-10-6-4-5-7-11(10)15-12/h10-12,15H,2-9H2,1H3
InChIKeyMSOMNKDOOPBIGN-UHFFFAOYSA-N
XLogP3.01
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-butyl-1,2,4-oxadiazole with MolForge

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Related Compounds

5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
CID 65129615
5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 61392856
5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-(2-methoxyethyl)-1,2,4-oxadiazole
CID 66470286
2-[5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-1,2,4-oxadiazol-3-yl]-N,N-dimethylethanamine
CID 115345462
5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-pyrrolidin-1-yl-1,2,4-oxadiazole
CID 116806784
5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazole;hydrochloride
CID 120893605
4-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-1,2,4-oxadiazol-3-yl]morpholine
CID 116807491
3-(3-butyl-1,2,4-oxadiazol-5-yl)bicyclo[2.2.1]heptan-2-amine
CID 79405619
5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-N-cyclopropyl-1,2,4-oxadiazole-3-carboxamide
CID 102790965
5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-(oxolan-3-ylmethyl)-1,2,4-oxadiazole
CID 103985711
3-butyl-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-oxadiazole
CID 79404336
ethyl 5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-1,2,4-oxadiazole-3-carboxylate
CID 115970564

Frequently Asked Questions

What is the IUPAC name of 5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-butyl-1,2,4-oxadiazole?
The IUPAC name of 5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-butyl-1,2,4-oxadiazole (CID 79404883) is 5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-butyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-butyl-1,2,4-oxadiazole?
The canonical SMILES for 5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-butyl-1,2,4-oxadiazole is CCCCc1noc(C2CC3CCCCC3N2)n1.
What is the InChIKey of 5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-butyl-1,2,4-oxadiazole?
The InChIKey is MSOMNKDOOPBIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-2-3-8-13-16-14(18-17-13)12-9-10-6-4-5-7-11(10)15-12/h10-12,15H,2-9H2,1H3.
What are the key properties of 5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-butyl-1,2,4-oxadiazole?
5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-butyl-1,2,4-oxadiazole has a molecular weight of 249.36 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-butyl-1,2,4-oxadiazole is sourced from PubChem (CID 79404883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).