2-(3-formylindol-1-yl)acetate

C11H8NO3- — CID 3544186

IUPAC2-(3-formylindol-1-yl)acetate
SMILESO=Cc1cn(CC(=O)[O-])c2ccccc12
InChIInChI=1S/C11H9NO3/c13-7-8-5-12(6-11(14)15)10-4-2-1-3-9(8)10/h1-5,7H,6H2,(H,14,15)/p-1
InChIKeyZUUGBTJTGRTIFK-UHFFFAOYSA-M
MW202.19 g/mol
LogP0.20
Rot. Bonds3

About 2-(3-formylindol-1-yl)acetate

2-(3-formylindol-1-yl)acetate (PubChem CID 3544186) has the molecular formula C11H8NO3- and a molecular weight of 202.19 g/mol. Its IUPAC name is 2-(3-formylindol-1-yl)acetate.

Molecular Properties

Compound Name2-(3-formylindol-1-yl)acetate
PubChem CID3544186
Molecular FormulaC11H8NO3-
Molecular Weight202.19 g/mol
Exact Mass202.05
IUPAC Name2-(3-formylindol-1-yl)acetate
SMILESO=Cc1cn(CC(=O)[O-])c2ccccc12
InChIInChI=1S/C11H9NO3/c13-7-8-5-12(6-11(14)15)10-4-2-1-3-9(8)10/h1-5,7H,6H2,(H,14,15)/p-1
InChIKeyZUUGBTJTGRTIFK-UHFFFAOYSA-M
XLogP0.20
TPSA62.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.19
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-formylindol-1-yl)acetate?
The IUPAC name of 2-(3-formylindol-1-yl)acetate (CID 3544186) is 2-(3-formylindol-1-yl)acetate.
What is the SMILES notation for 2-(3-formylindol-1-yl)acetate?
The canonical SMILES for 2-(3-formylindol-1-yl)acetate is O=Cc1cn(CC(=O)[O-])c2ccccc12.
What is the InChIKey of 2-(3-formylindol-1-yl)acetate?
The InChIKey is ZUUGBTJTGRTIFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9NO3/c13-7-8-5-12(6-11(14)15)10-4-2-1-3-9(8)10/h1-5,7H,6H2,(H,14,15)/p-1.
What are the key properties of 2-(3-formylindol-1-yl)acetate?
2-(3-formylindol-1-yl)acetate has a molecular weight of 202.19 g/mol, XLogP of 0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-formylindol-1-yl)acetate is sourced from PubChem (CID 3544186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).