5-[3-[1-(3-oxopropyl)indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

C23H20N4O3 — CID 88569991

IUPAC5-[3-[1-(3-oxopropyl)indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3ccc4c(ccn4CCC=O)c3)no2)cc1C#N
InChIInChI=1S/C23H20N4O3/c1-15(2)29-21-7-5-18(13-19(21)14-24)23-25-22(26-30-23)17-4-6-20-16(12-17)8-10-27(20)9-3-11-28/h4-8,10-13,15H,3,9H2,1-2H3
InChIKeyMRKKNYCNWBJALZ-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.61
Rot. Bonds7

About 5-[3-[1-(3-oxopropyl)indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

5-[3-[1-(3-oxopropyl)indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 88569991) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 5-[3-[1-(3-oxopropyl)indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[3-[1-(3-oxopropyl)indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
PubChem CID88569991
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name5-[3-[1-(3-oxopropyl)indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3ccc4c(ccn4CCC=O)c3)no2)cc1C#N
InChIInChI=1S/C23H20N4O3/c1-15(2)29-21-7-5-18(13-19(21)14-24)23-25-22(26-30-23)17-4-6-20-16(12-17)8-10-27(20)9-3-11-28/h4-8,10-13,15H,3,9H2,1-2H3
InChIKeyMRKKNYCNWBJALZ-UHFFFAOYSA-N
XLogP4.61
TPSA93.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(3-oxopropyl)indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[3-[1-(3-oxopropyl)indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 88569991) is 5-[3-[1-(3-oxopropyl)indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[3-[1-(3-oxopropyl)indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[3-[1-(3-oxopropyl)indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2nc(-c3ccc4c(ccn4CCC=O)c3)no2)cc1C#N.
What is the InChIKey of 5-[3-[1-(3-oxopropyl)indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is MRKKNYCNWBJALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-15(2)29-21-7-5-18(13-19(21)14-24)23-25-22(26-30-23)17-4-6-20-16(12-17)8-10-27(20)9-3-11-28/h4-8,10-13,15H,3,9H2,1-2H3.
What are the key properties of 5-[3-[1-(3-oxopropyl)indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
5-[3-[1-(3-oxopropyl)indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 400.44 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-(3-oxopropyl)indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 88569991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).