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CAS 1798-39-6
PharmaCompass
  • Chemistry
CAS 1798-39-6
Also known as: 3-ethyl-2,3-dimethyl-3h-indole, 1798-39-6, 3h-indole, 3-ethyl-2,3-dimethyl-, Ac1lc4ff, Schembl872507, Ctk8h3210
Molecular Formula
C12H15N
Molecular Weight
173.259  g/mol
InChI Key
LVCJOTSREMDVNB-UHFFFAOYSA-N

1 2D Structure

CAS 1798-39-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-ethyl-2,3-dimethylindole
2.1.2 InChI
InChI=1S/C12H15N/c1-4-12(3)9(2)13-11-8-6-5-7-10(11)12/h5-8H,4H2,1-3H3
2.1.3 InChI Key
LVCJOTSREMDVNB-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCC1(C(=NC2=CC=CC=C21)C)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 3-ethyl-2,3-dimethyl-3h-indole

2. 1798-39-6

3. 3h-indole, 3-ethyl-2,3-dimethyl-

4. Ac1lc4ff

5. Schembl872507

6. Ctk8h3210

7. Dtxsid20344059

8. Lvcjotsremdvnb-uhfffaoysa-n

9. 2,3-dimethyl-3-ethyl-3h-indole

10. 3-ethyl-2,3-dimethyl-3h-indole #

11. Kb-287617

2.3 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 173.259 g/mol
Molecular Formula C12H15N
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass173.12 g/mol
Monoisotopic Mass173.12 g/mol
Topological Polar Surface Area12.4 A^2
Heavy Atom Count13
Formal Charge0
Complexity231
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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