[2-cyano-4-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]phenyl] 2-methylpropanoate

C24H24N4O4 — CID 58344776

IUPAC[2-cyano-4-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc(-c2nc(-c3cccc4c3CCC4NCCO)no2)cc1C#N
InChIInChI=1S/C24H24N4O4/c1-14(2)24(30)31-21-9-6-15(12-16(21)13-25)23-27-22(28-32-23)19-5-3-4-18-17(19)7-8-20(18)26-10-11-29/h3-6,9,12,14,20,26,29H,7-8,10-11H2,1-2H3
InChIKeyIROSLYCWAUSFJX-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.41
Rot. Bonds7

About [2-cyano-4-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]phenyl] 2-methylpropanoate

[2-cyano-4-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]phenyl] 2-methylpropanoate (PubChem CID 58344776) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is [2-cyano-4-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-cyano-4-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]phenyl] 2-methylpropanoate
PubChem CID58344776
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name[2-cyano-4-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc(-c2nc(-c3cccc4c3CCC4NCCO)no2)cc1C#N
InChIInChI=1S/C24H24N4O4/c1-14(2)24(30)31-21-9-6-15(12-16(21)13-25)23-27-22(28-32-23)19-5-3-4-18-17(19)7-8-20(18)26-10-11-29/h3-6,9,12,14,20,26,29H,7-8,10-11H2,1-2H3
InChIKeyIROSLYCWAUSFJX-UHFFFAOYSA-N
XLogP3.41
TPSA121.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-cyano-4-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]phenyl] 2-methylpropanoate?
The IUPAC name of [2-cyano-4-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]phenyl] 2-methylpropanoate (CID 58344776) is [2-cyano-4-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [2-cyano-4-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]phenyl] 2-methylpropanoate?
The canonical SMILES for [2-cyano-4-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]phenyl] 2-methylpropanoate is CC(C)C(=O)Oc1ccc(-c2nc(-c3cccc4c3CCC4NCCO)no2)cc1C#N.
What is the InChIKey of [2-cyano-4-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]phenyl] 2-methylpropanoate?
The InChIKey is IROSLYCWAUSFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-14(2)24(30)31-21-9-6-15(12-16(21)13-25)23-27-22(28-32-23)19-5-3-4-18-17(19)7-8-20(18)26-10-11-29/h3-6,9,12,14,20,26,29H,7-8,10-11H2,1-2H3.
What are the key properties of [2-cyano-4-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]phenyl] 2-methylpropanoate?
[2-cyano-4-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]phenyl] 2-methylpropanoate has a molecular weight of 432.48 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-4-[3-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 58344776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).