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

C22H21N3O2 — CID 58344610

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

5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 58344610) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

• Compound Name: 5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
• PubChem CID: 58344610
• Molecular Formula: C22H21N3O2
• Molecular Weight: 359.43 g/mol
• Exact Mass: 359.16
• IUPAC Name: 5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
• SMILES: CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4C)no2)cc1C#N
• InChI: InChI=1S/C22H21N3O2/c1-13(2)26-20-10-8-15(11-16(20)12-23)22-24-21(25-27-22)19-6-4-5-17-14(3)7-9-18(17)19/h4-6,8,10-11,13-14H,7,9H2,1-3H3/t14-/m0/s1
• InChIKey: DEAJQDLEPMOJEX-AWEZNQCLSA-N
• XLogP: 5.11
• TPSA: 71.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	359.43
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The IUPAC name of 5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 58344610) is 5-[3-[(1S)-1-methyl-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-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The canonical SMILES for 5-[3-[(1S)-1-methyl-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]4C)no2)cc1C#N.

What is the InChIKey of 5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The InChIKey is DEAJQDLEPMOJEX-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-13(2)26-20-10-8-15(11-16(20)12-23)22-24-21(25-27-22)19-6-4-5-17-14(3)7-9-18(17)19/h4-6,8,10-11,13-14H,7,9H2,1-3H3/t14-/m0/s1.

What are the key properties of 5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 359.43 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 58344610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).