CAS 886230-77-9

1 2D Structure

CAS 886230-77-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-iodo-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole

2.1.2 InChI

InChI=1S/C19H18IN3O/c20-14-7-9-16-17(10-8-15-5-1-3-11-21-15)22-23(18(16)13-14)19-6-2-4-12-24-19/h1,3,5,7-11,13,19H,2,4,6,12H2/b10-8+

2.1.3 InChI Key

QXJFRDDGGSSQDX-CSKARUKUSA-N

2.1.4 Canonical SMILES

C1CCOC(C1)N2C3=C(C=CC(=C3)I)C(=N2)C=CC4=CC=CC=N4

2.1.5 Isomeric SMILES

C1CCOC(C1)N2C3=C(C=CC(=C3)I)C(=N2)/C=C/C4=CC=CC=N4

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 886230-77-9

2. (e)-6-iodo-3-[2-(pyridin-2-yl)ethenyl]-1-(tetrahydro-2h-pyran-2-yl)-1h-indazole

3. 6-iodo-1-(oxan-2-yl)-3-[(e)-2-pyridin-2-ylethenyl]indazole

4. 6-iodo-1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazole

5. Schembl4905166

6. Schembl4905180

7. Mfcd12405576

8. Akos025401877

9. Ac-26792

10. Ds-19521

11. Am20090670

12. Cs-0155861

13. C76950

14. 405i576

15. A854959

16. 6-iodo-3-(2-pyridin-2-yl-vinyl)-1-(tetrahydro-pyran-2-yl)-1h-indazole

17. 1h-indazole, 6-iodo-3-[(1e)-2-(2-pyridinyl)ethenyl]-1-(tetrahydro-2h-pyran-2-yl)-

2.3 Create Date

2007-09-10

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₈IN₃O
Molecular Weight	431.3 g/mol
XLogP3	4.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	431.04946 g/mol
Monoisotopic Mass	431.04946 g/mol
Topological Polar Surface Area	39.9 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	446
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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