2-(2-hydroxy-4-oxopent-2-en-3-yl)indol-3-one

C13H11NO3 — CID 135529289

IUPAC2-(2-hydroxy-4-oxopent-2-en-3-yl)indol-3-one
SMILESCC(=O)C(C1=Nc2ccccc2C1=O)=C(C)O
InChIInChI=1S/C13H11NO3/c1-7(15)11(8(2)16)12-13(17)9-5-3-4-6-10(9)14-12/h3-6,15H,1-2H3
InChIKeyVJBMMUDBLYEURG-UHFFFAOYSA-N
MW229.23 g/mol
LogP2.38
Rot. Bonds2

About 2-(2-hydroxy-4-oxopent-2-en-3-yl)indol-3-one

2-(2-hydroxy-4-oxopent-2-en-3-yl)indol-3-one (PubChem CID 135529289) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is 2-(2-hydroxy-4-oxopent-2-en-3-yl)indol-3-one.

Molecular Properties

Compound Name2-(2-hydroxy-4-oxopent-2-en-3-yl)indol-3-one
PubChem CID135529289
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Name2-(2-hydroxy-4-oxopent-2-en-3-yl)indol-3-one
SMILESCC(=O)C(C1=Nc2ccccc2C1=O)=C(C)O
InChIInChI=1S/C13H11NO3/c1-7(15)11(8(2)16)12-13(17)9-5-3-4-6-10(9)14-12/h3-6,15H,1-2H3
InChIKeyVJBMMUDBLYEURG-UHFFFAOYSA-N
XLogP2.38
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-4-oxopent-2-en-3-yl)indol-3-one?
The IUPAC name of 2-(2-hydroxy-4-oxopent-2-en-3-yl)indol-3-one (CID 135529289) is 2-(2-hydroxy-4-oxopent-2-en-3-yl)indol-3-one.
What is the SMILES notation for 2-(2-hydroxy-4-oxopent-2-en-3-yl)indol-3-one?
The canonical SMILES for 2-(2-hydroxy-4-oxopent-2-en-3-yl)indol-3-one is CC(=O)C(C1=Nc2ccccc2C1=O)=C(C)O.
What is the InChIKey of 2-(2-hydroxy-4-oxopent-2-en-3-yl)indol-3-one?
The InChIKey is VJBMMUDBLYEURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c1-7(15)11(8(2)16)12-13(17)9-5-3-4-6-10(9)14-12/h3-6,15H,1-2H3.
What are the key properties of 2-(2-hydroxy-4-oxopent-2-en-3-yl)indol-3-one?
2-(2-hydroxy-4-oxopent-2-en-3-yl)indol-3-one has a molecular weight of 229.23 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-4-oxopent-2-en-3-yl)indol-3-one is sourced from PubChem (CID 135529289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).