CAS 1160293-22-0

1 2D Structure

CAS 1160293-22-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate

2.1.2 InChI

InChI=1S/C18H15NO4/c1-22-16(11-6-4-3-5-7-11)15-13-9-8-12(18(21)23-2)10-14(13)19-17(15)20/h3-10H,1-2H3,(H,19,20)

2.1.3 InChI Key

WUVZENIISJMEHI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=C1C2=C(C=C(C=C2)C(=O)OC)NC1=O)C3=CC=CC=C3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1160293-22-0

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

3. Mfcd28139165

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

5. Schembl1361818

6. Sb17828

7. Sb64031

8. Sb65370

9. Da-27409

10. Sy058784

11. Ft-0773881

12. Methyl (3z)-3-(methoxy-phenylmethylidene)-2-oxo-1h-indole-6-carboxylate

13. Methyl (3z)-3-[methoxy(phenyl)methylidene]-2-oxo-1h-indole-6-carboxylate

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₅NO₄
Molecular Weight	309.3 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	309.10010796 g/mol
Monoisotopic Mass	309.10010796 g/mol
Topological Polar Surface Area	64.6 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	507
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	1