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Also known as: 886230-77-9, (e)-6-iodo-3-[2-(pyridin-2-yl)ethenyl]-1-(tetrahydro-2h-pyran-2-yl)-1h-indazole, 6-iodo-1-(oxan-2-yl)-3-[(e)-2-pyridin-2-ylethenyl]indazole, 6-iodo-1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazole, Schembl4905166, Schembl4905180
Molecular Formula
C19H18IN3O
Molecular Weight
431.3  g/mol
InChI Key
QXJFRDDGGSSQDX-CSKARUKUSA-N

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 Weight 431.3 g/mol
Molecular Formula C19H18IN3O
XLogP34.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass431.04946 g/mol
Monoisotopic Mass431.04946 g/mol
Topological Polar Surface Area39.9 Ų
Heavy Atom Count24
Formal Charge0
Complexity446
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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