1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 1-(2-chloroacetyl)-2-oxo-3H-indole-6-carboxylate

2.1.2 InChI

InChI=1S/C12H10ClNO4/c1-18-12(17)8-3-2-7-5-10(15)14(9(7)4-8)11(16)6-13/h2-4H,5-6H2,1H3

2.1.3 InChI Key

XTJVECSKUSTBFN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)C1=CC2=C(CC(=O)N2C(=O)CCl)C=C1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1160293-25-3

2. 1-(2-chloroacetyl)-2-oxo-2,3-dihydro-1h-indole-6-carboxylic Acid Methyl Ester

3. Methyl 1-(2-chloroacetyl)-2-oxo-3h-indole-6-carboxylate

4. 1h-indole-6-carboxylic Acid, 1-(2-chloroacetyl)-2,3-dihydro-2-oxo-, Methyl Ester

5. Schembl1360599

6. Amy9243

7. Dtxsid201162578

8. Bcp18500

9. Cs-m3031

10. Zinc85577605

11. Sb65554

12. 1-(2-chloro-acetyl)-2-oxo-2,3-dihydro-1h-indole-6-carboxylic Acid Methyl Ester

13. Cs-13338

14. Da-33389

15. A906995

16. Methyl1-(2-chloroacetyl)-2-oxoindoline-6-carboxylate

17. Methyl 1-(2-chloroacetyl)-2,3-dihydro-2-oxo-1h-indole-6-carboxylate

2.3 Create Date

2009-07-15

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₀ClNO₄
Molecular Weight	267.66 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	267.0298355 g/mol
Monoisotopic Mass	267.0298355 g/mol
Topological Polar Surface Area	63.7 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	384
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 1160293-25-3