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CAS 1032452-86-0
PharmaCompass
CAS 1032452-86-0
Also known as: 3-(2-chloropyrimidin-4-yl)-1-methyl-1h-indole, 1032452-86-0, Ak316674, Schembl5096322, Iibwxyhpbmunjp-uhfffaoysa-n, Molport-036-231-939
Molecular Formula
C13H10ClN3
Molecular Weight
243.694  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. 3-(2-chloropyrimidin-4-yl)-1-methyl-1h-indole

2. 1032452-86-0

3. Ak316674

4. Schembl5096322

5. Iibwxyhpbmunjp-uhfffaoysa-n

6. Molport-036-231-939

7. Cs-b0929

8. Ks-000000jg

9. Mfcd26397861

10. Akos027250595

11. Zinc142497630

12. Acn-036297

13. Ds-11451

14. Sc-17135

15. 3-(2-chloropyrimidin-4-yl)-1-methyl-indole

16. 3-(2-chloro-4-pyrimidinyl)-1-methyl-1h-indole

17. 3-(2-chloro-pyrimidin-4-yl)-1-methyl-1h-indole

18. 1h-indole, 3-(2-chloro-4-pyrimidinyl)-1-methyl-

2.3 Create Date
2012-08-20
3 Chemical and Physical Properties
Molecular Weight 243.694 g/mol
Molecular Formula C13H10ClN3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass243.056 g/mol
Monoisotopic Mass243.056 g/mol
Topological Polar Surface Area30.7 A^2
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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