ethyl 2-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)acetate

C12H12ClNO3 — CID 132542519

IUPACethyl 2-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)acetate
SMILESCCOC(=O)CC1C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C12H12ClNO3/c1-2-17-11(15)6-9-8-4-3-7(13)5-10(8)14-12(9)16/h3-5,9H,2,6H2,1H3,(H,14,16)
InChIKeyCCADISJXJBULHU-UHFFFAOYSA-N
MW253.68 g/mol
LogP2.33
Rot. Bonds3

About ethyl 2-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)acetate

ethyl 2-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)acetate (PubChem CID 132542519) has the molecular formula C12H12ClNO3 and a molecular weight of 253.68 g/mol. Its IUPAC name is ethyl 2-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)acetate
PubChem CID132542519
Molecular FormulaC12H12ClNO3
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Nameethyl 2-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)acetate
SMILESCCOC(=O)CC1C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C12H12ClNO3/c1-2-17-11(15)6-9-8-4-3-7(13)5-10(8)14-12(9)16/h3-5,9H,2,6H2,1H3,(H,14,16)
InChIKeyCCADISJXJBULHU-UHFFFAOYSA-N
XLogP2.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)acetate?
The IUPAC name of ethyl 2-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)acetate (CID 132542519) is ethyl 2-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)acetate?
The canonical SMILES for ethyl 2-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)acetate is CCOC(=O)CC1C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of ethyl 2-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)acetate?
The InChIKey is CCADISJXJBULHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-2-17-11(15)6-9-8-4-3-7(13)5-10(8)14-12(9)16/h3-5,9H,2,6H2,1H3,(H,14,16).
What are the key properties of ethyl 2-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)acetate?
ethyl 2-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)acetate has a molecular weight of 253.68 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)acetate is sourced from PubChem (CID 132542519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).