CAS 1160293-24-2

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (3Z)-1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-2-oxoindole-6-carboxylate

2.1.2 InChI

InChI=1S/C20H16ClNO5/c1-26-18(12-6-4-3-5-7-12)17-14-9-8-13(20(25)27-2)10-15(14)22(19(17)24)16(23)11-21/h3-10H,11H2,1-2H3/b18-17-

2.1.3 InChI Key

SGESEGRPYLHYDV-ZCXUNETKSA-N

2.1.4 Canonical SMILES

COC(=C1C2=C(C=C(C=C2)C(=O)OC)N(C1=O)C(=O)CCl)C3=CC=CC=C3

2.1.5 Isomeric SMILES

CO/C(=C\1/C2=C(C=C(C=C2)C(=O)OC)N(C1=O)C(=O)CCl)/C3=CC=CC=C3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1160293-24-2

2. Zinc85577606

3. Methyl 1-(2-chloroacetyl)-3-(methoxy(phenyl)methylene)-2-oxoindoline-6-carboxylate

4. Methyl1-(2-chloroacetyl)-3-(methoxy(phenyl)methylene)-2-oxoindoline-6-carboxylate

5. 1-(2-chloro-acetyl)-3-(methoxy-phenyl-methylene)-2-oxo-2,3-dihydro-1h-indole-6-carboxylic Acid Methyl Ester

2.3 Create Date

2015-03-31

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₁₆ClNO₅
Molecular Weight	385.8 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	385.0717003 g/mol
Monoisotopic Mass	385.0717003 g/mol
Topological Polar Surface Area	72.9 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	640
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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