5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-3-pent-4-enyl-1H-indol-2-one

C18H20N2O3 — CID 86282727

IUPAC5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-3-pent-4-enyl-1H-indol-2-one
SMILESC=CCCCC1(O)C(=O)Nc2ccc(-c3c(C)noc3C)cc21
InChIInChI=1S/C18H20N2O3/c1-4-5-6-9-18(22)14-10-13(7-8-15(14)19-17(18)21)16-11(2)20-23-12(16)3/h4,7-8,10,22H,1,5-6,9H2,2-3H3,(H,19,21)
InChIKeyOTOWMQQAIRIEAG-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.45
Rot. Bonds5

About 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-3-pent-4-enyl-1H-indol-2-one

5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-3-pent-4-enyl-1H-indol-2-one (PubChem CID 86282727) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-3-pent-4-enyl-1H-indol-2-one.

Molecular Properties

Compound Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-3-pent-4-enyl-1H-indol-2-one
PubChem CID86282727
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-3-pent-4-enyl-1H-indol-2-one
SMILESC=CCCCC1(O)C(=O)Nc2ccc(-c3c(C)noc3C)cc21
InChIInChI=1S/C18H20N2O3/c1-4-5-6-9-18(22)14-10-13(7-8-15(14)19-17(18)21)16-11(2)20-23-12(16)3/h4,7-8,10,22H,1,5-6,9H2,2-3H3,(H,19,21)
InChIKeyOTOWMQQAIRIEAG-UHFFFAOYSA-N
XLogP3.45
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-3-pent-4-enyl-1H-indol-2-one?
The IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-3-pent-4-enyl-1H-indol-2-one (CID 86282727) is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-3-pent-4-enyl-1H-indol-2-one.
What is the SMILES notation for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-3-pent-4-enyl-1H-indol-2-one?
The canonical SMILES for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-3-pent-4-enyl-1H-indol-2-one is C=CCCCC1(O)C(=O)Nc2ccc(-c3c(C)noc3C)cc21.
What is the InChIKey of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-3-pent-4-enyl-1H-indol-2-one?
The InChIKey is OTOWMQQAIRIEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-4-5-6-9-18(22)14-10-13(7-8-15(14)19-17(18)21)16-11(2)20-23-12(16)3/h4,7-8,10,22H,1,5-6,9H2,2-3H3,(H,19,21).
What are the key properties of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-3-pent-4-enyl-1H-indol-2-one?
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-3-pent-4-enyl-1H-indol-2-one has a molecular weight of 312.37 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-3-pent-4-enyl-1H-indol-2-one is sourced from PubChem (CID 86282727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).