[1-(2-oxoethyl)indol-4-yl] acetate

C12H11NO3 — CID 172720466

IUPAC[1-(2-oxoethyl)indol-4-yl] acetate
SMILESCC(=O)Oc1cccc2c1ccn2CC=O
InChIInChI=1S/C12H11NO3/c1-9(15)16-12-4-2-3-11-10(12)5-6-13(11)7-8-14/h2-6,8H,7H2,1H3
InChIKeyGLEIFYCWFCIAKY-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.77
Rot. Bonds3

About [1-(2-oxoethyl)indol-4-yl] acetate

[1-(2-oxoethyl)indol-4-yl] acetate (PubChem CID 172720466) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is [1-(2-oxoethyl)indol-4-yl] acetate.

Molecular Properties

Compound Name[1-(2-oxoethyl)indol-4-yl] acetate
PubChem CID172720466
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name[1-(2-oxoethyl)indol-4-yl] acetate
SMILESCC(=O)Oc1cccc2c1ccn2CC=O
InChIInChI=1S/C12H11NO3/c1-9(15)16-12-4-2-3-11-10(12)5-6-13(11)7-8-14/h2-6,8H,7H2,1H3
InChIKeyGLEIFYCWFCIAKY-UHFFFAOYSA-N
XLogP1.77
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-oxoethyl)indol-4-yl] acetate?
The IUPAC name of [1-(2-oxoethyl)indol-4-yl] acetate (CID 172720466) is [1-(2-oxoethyl)indol-4-yl] acetate.
What is the SMILES notation for [1-(2-oxoethyl)indol-4-yl] acetate?
The canonical SMILES for [1-(2-oxoethyl)indol-4-yl] acetate is CC(=O)Oc1cccc2c1ccn2CC=O.
What is the InChIKey of [1-(2-oxoethyl)indol-4-yl] acetate?
The InChIKey is GLEIFYCWFCIAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-9(15)16-12-4-2-3-11-10(12)5-6-13(11)7-8-14/h2-6,8H,7H2,1H3.
What are the key properties of [1-(2-oxoethyl)indol-4-yl] acetate?
[1-(2-oxoethyl)indol-4-yl] acetate has a molecular weight of 217.22 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-oxoethyl)indol-4-yl] acetate is sourced from PubChem (CID 172720466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).