[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] acetate

C23H21N3O4 — CID 52938677

IUPAC[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] acetate
SMILESCC(=O)O[C@@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21
InChIInChI=1S/C23H21N3O4/c1-13(2)28-20-9-7-15(11-16(20)12-24)23-25-22(26-30-23)19-6-4-5-18-17(19)8-10-21(18)29-14(3)27/h4-7,9,11,13,21H,8,10H2,1-3H3/t21-/m1/s1
InChIKeyAWLCYEPZJUNGKS-OAQYLSRUSA-N
MW403.44 g/mol
LogP4.61
Rot. Bonds5

About [(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] acetate

[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] acetate (PubChem CID 52938677) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is [(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] acetate.

Molecular Properties

Compound Name[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] acetate
PubChem CID52938677
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] acetate
SMILESCC(=O)O[C@@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21
InChIInChI=1S/C23H21N3O4/c1-13(2)28-20-9-7-15(11-16(20)12-24)23-25-22(26-30-23)19-6-4-5-18-17(19)8-10-21(18)29-14(3)27/h4-7,9,11,13,21H,8,10H2,1-3H3/t21-/m1/s1
InChIKeyAWLCYEPZJUNGKS-OAQYLSRUSA-N
XLogP4.61
TPSA98.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] acetate?
The IUPAC name of [(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] acetate (CID 52938677) is [(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] acetate.
What is the SMILES notation for [(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] acetate?
The canonical SMILES for [(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] acetate is CC(=O)O[C@@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21.
What is the InChIKey of [(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] acetate?
The InChIKey is AWLCYEPZJUNGKS-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-13(2)28-20-9-7-15(11-16(20)12-24)23-25-22(26-30-23)19-6-4-5-18-17(19)8-10-21(18)29-14(3)27/h4-7,9,11,13,21H,8,10H2,1-3H3/t21-/m1/s1.
What are the key properties of [(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] acetate?
[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] acetate has a molecular weight of 403.44 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] acetate is sourced from PubChem (CID 52938677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).