(6-chloro-1-ethyl-2-oxo-3H-indol-3-yl) acetate

C12H12ClNO3 — CID 70433305

IUPAC(6-chloro-1-ethyl-2-oxo-3H-indol-3-yl) acetate
SMILESCCN1C(=O)C(OC(C)=O)c2ccc(Cl)cc21
InChIInChI=1S/C12H12ClNO3/c1-3-14-10-6-8(13)4-5-9(10)11(12(14)16)17-7(2)15/h4-6,11H,3H2,1-2H3
InChIKeyCHRIZSCWVYCEGU-UHFFFAOYSA-N
MW253.68 g/mol
LogP2.31
Rot. Bonds2

About (6-chloro-1-ethyl-2-oxo-3H-indol-3-yl) acetate

(6-chloro-1-ethyl-2-oxo-3H-indol-3-yl) acetate (PubChem CID 70433305) has the molecular formula C12H12ClNO3 and a molecular weight of 253.68 g/mol. Its IUPAC name is (6-chloro-1-ethyl-2-oxo-3H-indol-3-yl) acetate.

Molecular Properties

Compound Name(6-chloro-1-ethyl-2-oxo-3H-indol-3-yl) acetate
PubChem CID70433305
Molecular FormulaC12H12ClNO3
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Name(6-chloro-1-ethyl-2-oxo-3H-indol-3-yl) acetate
SMILESCCN1C(=O)C(OC(C)=O)c2ccc(Cl)cc21
InChIInChI=1S/C12H12ClNO3/c1-3-14-10-6-8(13)4-5-9(10)11(12(14)16)17-7(2)15/h4-6,11H,3H2,1-2H3
InChIKeyCHRIZSCWVYCEGU-UHFFFAOYSA-N
XLogP2.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-1-ethyl-2-oxo-3H-indol-3-yl) acetate?
The IUPAC name of (6-chloro-1-ethyl-2-oxo-3H-indol-3-yl) acetate (CID 70433305) is (6-chloro-1-ethyl-2-oxo-3H-indol-3-yl) acetate.
What is the SMILES notation for (6-chloro-1-ethyl-2-oxo-3H-indol-3-yl) acetate?
The canonical SMILES for (6-chloro-1-ethyl-2-oxo-3H-indol-3-yl) acetate is CCN1C(=O)C(OC(C)=O)c2ccc(Cl)cc21.
What is the InChIKey of (6-chloro-1-ethyl-2-oxo-3H-indol-3-yl) acetate?
The InChIKey is CHRIZSCWVYCEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-3-14-10-6-8(13)4-5-9(10)11(12(14)16)17-7(2)15/h4-6,11H,3H2,1-2H3.
What are the key properties of (6-chloro-1-ethyl-2-oxo-3H-indol-3-yl) acetate?
(6-chloro-1-ethyl-2-oxo-3H-indol-3-yl) acetate has a molecular weight of 253.68 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-1-ethyl-2-oxo-3H-indol-3-yl) acetate is sourced from PubChem (CID 70433305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).