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Also known as: 1168152-07-5, Methyl (3e)-1-acetyl-3-[methoxy(phenyl)methylidene]-2-oxoindole-6-carboxylate, Methyl (3e)-1-acetyl-3-[methoxy(phenyl)methylidene]-2-oxo-2,3-dihydro-1h-indole-6-carboxylate, (e)-methyl-1-acetyl-3-(methoxy(phenyl)methylene)-2-oxoindoline-6-carboxylate, Methyl (e)-1-acetyl-3-[methoxy(phenyl)methylene]-2-oxoindoline-6-carboxylate, Schembl2567337
Molecular Formula
C20H17NO5
Molecular Weight
351.4  g/mol
InChI Key
IAELOHNWFVWCNO-ISLYRVAYSA-N

CAS 1168152-07-5
1 2D Structure

CAS 1168152-07-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl (3E)-1-acetyl-3-[methoxy(phenyl)methylidene]-2-oxoindole-6-carboxylate
2.1.2 InChI
InChI=1S/C20H17NO5/c1-12(22)21-16-11-14(20(24)26-3)9-10-15(16)17(19(21)23)18(25-2)13-7-5-4-6-8-13/h4-11H,1-3H3/b18-17+
2.1.3 InChI Key
IAELOHNWFVWCNO-ISLYRVAYSA-N
2.1.4 Canonical SMILES
CC(=O)N1C2=C(C=CC(=C2)C(=O)OC)C(=C(C3=CC=CC=C3)OC)C1=O
2.1.5 Isomeric SMILES
CC(=O)N1C2=C(C=CC(=C2)C(=O)OC)/C(=C(/C3=CC=CC=C3)\OC)/C1=O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1168152-07-5

2. Methyl (3e)-1-acetyl-3-[methoxy(phenyl)methylidene]-2-oxoindole-6-carboxylate

3. Methyl (3e)-1-acetyl-3-[methoxy(phenyl)methylidene]-2-oxo-2,3-dihydro-1h-indole-6-carboxylate

4. (e)-methyl-1-acetyl-3-(methoxy(phenyl)methylene)-2-oxoindoline-6-carboxylate

5. Methyl (e)-1-acetyl-3-[methoxy(phenyl)methylene]-2-oxoindoline-6-carboxylate

6. Schembl2567337

7. Dtxsid401122706

8. Cs-m2962

9. Zinc95079958

10. Akos037650096

11. Cs-14271

12. Methyl (3e)-1-acetyl-2,3-dihydro-3-(methoxyphenylmethylene)-2-oxo-1h-indole-6-carboxylate

13. Methyl(3e)-1-acetyl-3-[methoxy(phenyl)methylidene]-2-oxo-2,3-dihydro-1h-indole-6-carboxylate

2.3 Create Date
2009-09-14
3 Chemical and Physical Properties
Molecular Weight 351.4 g/mol
Molecular Formula C20H17NO5
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass351.11067264 g/mol
Monoisotopic Mass351.11067264 g/mol
Topological Polar Surface Area72.9 Ų
Heavy Atom Count26
Formal Charge0
Complexity620
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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