5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazole

C20H27N3O2 — CID 136588579

IUPAC5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazole
SMILESCOc1ccccc1C(C)(C)c1noc([C@@]23CCCC[C@@H]2NCC3)n1
InChIInChI=1S/C20H27N3O2/c1-19(2,14-8-4-5-9-15(14)24-3)17-22-18(25-23-17)20-11-7-6-10-16(20)21-13-12-20/h4-5,8-9,16,21H,6-7,10-13H2,1-3H3/t16-,20+/m0/s1
InChIKeyMLWQJAVLICNPAF-OXJNMPFZSA-N
MW341.45 g/mol
LogP3.58
Rot. Bonds4

About 5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazole

5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazole (PubChem CID 136588579) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazole
PubChem CID136588579
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazole
SMILESCOc1ccccc1C(C)(C)c1noc([C@@]23CCCC[C@@H]2NCC3)n1
InChIInChI=1S/C20H27N3O2/c1-19(2,14-8-4-5-9-15(14)24-3)17-22-18(25-23-17)20-11-7-6-10-16(20)21-13-12-20/h4-5,8-9,16,21H,6-7,10-13H2,1-3H3/t16-,20+/m0/s1
InChIKeyMLWQJAVLICNPAF-OXJNMPFZSA-N
XLogP3.58
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazole (CID 136588579) is 5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazole is COc1ccccc1C(C)(C)c1noc([C@@]23CCCC[C@@H]2NCC3)n1.
What is the InChIKey of 5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazole?
The InChIKey is MLWQJAVLICNPAF-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-19(2,14-8-4-5-9-15(14)24-3)17-22-18(25-23-17)20-11-7-6-10-16(20)21-13-12-20/h4-5,8-9,16,21H,6-7,10-13H2,1-3H3/t16-,20+/m0/s1.
What are the key properties of 5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazole?
5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazole has a molecular weight of 341.45 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 136588579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).