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CAS 40876-94-6

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CHEMISTRY

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Chemistry

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Also known as: 1-ethyl-2-methylindole, 40876-94-6, 1h-indole, 1-ethyl-2-methyl-, Einecs 255-121-3, N-ethyl-2-methylindole, 1-ethyl-2-methyl-indole

Molecular Formula

C₁₁H₁₃N

Molecular Weight

159.23 g/mol

InChI Key

XMOWAIVXKJWQBJ-UHFFFAOYSA-N

CAS 40876-94-6

1 2D Structure

CAS 40876-94-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-ethyl-2-methylindole

2.1.2 InChI

InChI=1S/C11H13N/c1-3-12-9(2)8-10-6-4-5-7-11(10)12/h4-8H,3H2,1-2H3

2.1.3 InChI Key

XMOWAIVXKJWQBJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCN1C(=CC2=CC=CC=C21)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1-ethyl-2-methylindole

2. 40876-94-6

3. 1h-indole, 1-ethyl-2-methyl-

4. Einecs 255-121-3

5. N-ethyl-2-methylindole

6. 1-ethyl-2-methyl-indole

7. Schembl668767

8. 1-ethyl-2-methylindole, 97%

9. Dtxsid7068261

10. Zinc2382623

11. Mfcd01632168

12. Stk319342

13. Akos003407041

14. Ds-18283

15. Db-019164

16. E1376

17. Ft-0659500

18. D84345

19. 876e946

20. A825328

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₃N
Molecular Weight	159.23 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	1
Exact Mass	159.104799419 g/mol
Monoisotopic Mass	159.104799419 g/mol
Topological Polar Surface Area	4.9 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	155
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

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