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Also known as: 1032452-86-0, 3-(2-chloropyrimidin-4-yl)-1-methylindole, 3-(2-chloro-4-pyrimidyl)-1-methylindole, Mfcd26397861, 3-(2-chloro-4-pyrimidinyl)-1-methyl-1h-indole, 1,1-ferrocenedicarboxaldehyde
Molecular Formula
C13H10ClN3
Molecular Weight
243.69  g/mol
InChI Key
IIBWXYHPBMUNJP-UHFFFAOYSA-N

CAS 1032452-86-0
1 2D Structure

CAS 1032452-86-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-(2-chloropyrimidin-4-yl)-1-methylindole
2.1.2 InChI
InChI=1S/C13H10ClN3/c1-17-8-10(9-4-2-3-5-12(9)17)11-6-7-15-13(14)16-11/h2-8H,1H3
2.1.3 InChI Key
IIBWXYHPBMUNJP-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1032452-86-0

2. 3-(2-chloropyrimidin-4-yl)-1-methylindole

3. 3-(2-chloro-4-pyrimidyl)-1-methylindole

4. Mfcd26397861

5. 3-(2-chloro-4-pyrimidinyl)-1-methyl-1h-indole

6. 1,1-ferrocenedicarboxaldehyde

7. Amy442

8. Schembl5096322

9. Cs-b0929

10. Akos027250595

11. Zinc142497630

12. Sb15000

13. Ac-30107

14. Ds-11451

15. Sy040537

16. Ft-0777981

17. 3-(2-chloropyrimidin-4-yl)-1-methyl-indole

18. Y10231

19. 3-(2-chloro-pyrimidin-4-yl)-1-methyl-1h-indole

2.3 Create Date
2012-08-20
3 Chemical and Physical Properties
Molecular Weight 243.69 g/mol
Molecular Formula C13H10ClN3
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass243.0563250 g/mol
Monoisotopic Mass243.0563250 g/mol
Topological Polar Surface Area30.7 Ų
Heavy Atom Count17
Formal Charge0
Complexity273
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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