5-[3-[(1R)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

C21H19N3O3 — CID 52938926

IUPAC5-[3-[(1R)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4O)no2)cc1C#N
InChIInChI=1S/C21H19N3O3/c1-12(2)26-19-9-6-13(10-14(19)11-22)21-23-20(24-27-21)17-5-3-4-16-15(17)7-8-18(16)25/h3-6,9-10,12,18,25H,7-8H2,1-2H3/t18-/m1/s1
InChIKeyKOBRJNRHIIDYMK-GOSISDBHSA-N
MW361.40 g/mol
LogP4.04
Rot. Bonds4

About 5-[3-[(1R)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

5-[3-[(1R)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 52938926) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 5-[3-[(1R)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[3-[(1R)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
PubChem CID52938926
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name5-[3-[(1R)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4O)no2)cc1C#N
InChIInChI=1S/C21H19N3O3/c1-12(2)26-19-9-6-13(10-14(19)11-22)21-23-20(24-27-21)17-5-3-4-16-15(17)7-8-18(16)25/h3-6,9-10,12,18,25H,7-8H2,1-2H3/t18-/m1/s1
InChIKeyKOBRJNRHIIDYMK-GOSISDBHSA-N
XLogP4.04
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[3-[(1R)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 52938926) is 5-[3-[(1R)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[3-[(1R)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[3-[(1R)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4O)no2)cc1C#N.
What is the InChIKey of 5-[3-[(1R)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is KOBRJNRHIIDYMK-GOSISDBHSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-12(2)26-19-9-6-13(10-14(19)11-22)21-23-20(24-27-21)17-5-3-4-16-15(17)7-8-18(16)25/h3-6,9-10,12,18,25H,7-8H2,1-2H3/t18-/m1/s1.
What are the key properties of 5-[3-[(1R)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
5-[3-[(1R)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 361.40 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 52938926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).