CAS 1235865-75-4

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Also known as: 1235865-75-4, Methyl 2-((1h-pyrrolo[2,3-b]pyridin-5-yl)oxy)-4-fluorobenzoate, Methyl 4-fluoro-2-{1h-pyrrolo[2,3-b]pyridin-5-yloxy}benzoate, Methyl 2-[(1h-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-fluorobenzoate, A28mbt4l43, Methyl 4-fluoro-2-(1h-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate

Molecular Formula

C₁₅H₁₁FN₂O₃

Molecular Weight

286.26 g/mol

InChI Key

WOXIJNIAUMZYEL-UHFFFAOYSA-N

FDA UNII

A28MBT4L43

1 2D Structure

CAS 1235865-75-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate

2.1.2 InChI

InChI=1S/C15H11FN2O3/c1-20-15(19)12-3-2-10(16)7-13(12)21-11-6-9-4-5-17-14(9)18-8-11/h2-8H,1H3,(H,17,18)

2.1.3 InChI Key

WOXIJNIAUMZYEL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)C1=C(C=C(C=C1)F)OC2=CN=C3C(=C2)C=CN3

2.2 Other Identifiers

2.2.1 UNII

A28MBT4L43

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1235865-75-4

2. Methyl 2-((1h-pyrrolo[2,3-b]pyridin-5-yl)oxy)-4-fluorobenzoate

3. Methyl 4-fluoro-2-{1h-pyrrolo[2,3-b]pyridin-5-yloxy}benzoate

4. Methyl 2-[(1h-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-fluorobenzoate

5. A28mbt4l43

6. Methyl 4-fluoro-2-(1h-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate

7. Mfcd28129691

8. Methyl 2-((1h-pyrrolo(2,3-b)pyridin-5-yl)oxy)-4-fluorobenzoate

9. Methyl 4-fluoro-2-(1h-pyrrolo(2,3-b)pyridin-5-yloxy)benzoate

10. Benzoic Acid, 4-fluoro-2-(1h-pyrrolo(2,3-b)pyridin-5-yloxy)-, Methyl Ester

11. Benzoic Acid, 4-fluoro-2-(1h-pyrrolo[2,3-b]pyridin-5-yloxy)-, Methyl Ester

12. Unii-a28mbt4l43

13. Schembl523456

14. Amy4208

15. Bcp15204

16. Zinc114018543

17. Sb17746

18. Ac-29700

19. Da-33276

20. Ds-10364

21. Sy099617

22. Cs-0010861

23. Ft-0700760

24. Methyl2-((1h-pyrrolo[2,3-b]pyridin-5-yl)oxy)-4-fluorobenzoate

2.4 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₁FN₂O₃
Molecular Weight	286.26 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	286.07537038 g/mol
Monoisotopic Mass	286.07537038 g/mol
Topological Polar Surface Area	64.2 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	382
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