1-chloroindole;ethyl formate

C11H12ClNO2 — CID 158360711

IUPAC1-chloroindole;ethyl formate
SMILESCCOC=O.Cln1ccc2ccccc21
InChIInChI=1S/C8H6ClN.C3H6O2/c9-10-6-5-7-3-1-2-4-8(7)10;1-2-5-3-4/h1-6H;3H,2H2,1H3
InChIKeyGTKXUALYAWLWBI-UHFFFAOYSA-N
MW225.68 g/mol
LogP2.82
Rot. Bonds2

About 1-chloroindole;ethyl formate

1-chloroindole;ethyl formate (PubChem CID 158360711) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is 1-chloroindole;ethyl formate.

Molecular Properties

Compound Name1-chloroindole;ethyl formate
PubChem CID158360711
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC Name1-chloroindole;ethyl formate
SMILESCCOC=O.Cln1ccc2ccccc21
InChIInChI=1S/C8H6ClN.C3H6O2/c9-10-6-5-7-3-1-2-4-8(7)10;1-2-5-3-4/h1-6H;3H,2H2,1H3
InChIKeyGTKXUALYAWLWBI-UHFFFAOYSA-N
XLogP2.82
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloroindole;ethyl formate?
The IUPAC name of 1-chloroindole;ethyl formate (CID 158360711) is 1-chloroindole;ethyl formate.
What is the SMILES notation for 1-chloroindole;ethyl formate?
The canonical SMILES for 1-chloroindole;ethyl formate is CCOC=O.Cln1ccc2ccccc21.
What is the InChIKey of 1-chloroindole;ethyl formate?
The InChIKey is GTKXUALYAWLWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN.C3H6O2/c9-10-6-5-7-3-1-2-4-8(7)10;1-2-5-3-4/h1-6H;3H,2H2,1H3.
What are the key properties of 1-chloroindole;ethyl formate?
1-chloroindole;ethyl formate has a molecular weight of 225.68 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroindole;ethyl formate is sourced from PubChem (CID 158360711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).