CAS 1798-39-6

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-dimethylindole

2. 1798-39-6

3. 3h-indole, 3-ethyl-2,3-dimethyl-

4. Schembl872507

5. Dtxsid20344059

6. 3-ethyl-2,3-dimethyl-3h-indole #

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₅N
Molecular Weight	173.25 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	173.120449483 g/mol
Monoisotopic Mass	173.120449483 g/mol
Topological Polar Surface Area	12.4 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	231
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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