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 Formula	C₂₀H₁₇NO₅
Molecular Weight	351.4 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	351.11067264 g/mol
Monoisotopic Mass	351.11067264 g/mol
Topological Polar Surface Area	72.9 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	620
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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