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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

BUILDING BLOCK

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