CAS 1032452-86-0

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Chemistry

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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

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 Formula	C₁₃H₁₀ClN₃
Molecular Weight	243.69 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	243.0563250 g/mol
Monoisotopic Mass	243.0563250 g/mol
Topological Polar Surface Area	30.7 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	273
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