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CID 39233920

PubChem CID
39233920
Structure
CID 39233920_small.png
Molecular Formula
Status
Non-live
Molecular Weight
306.4 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39233920.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-(4-tert-butylphenyl)-1-methylindole-2-carboxylate

2.1.2 InChI

InChI=1S/C20H21NO2/c1-20(2,3)16-9-7-13(8-10-16)14-5-6-15-12-18(19(22)23)21(4)17(15)11-14/h5-12H,1-4H3,(H,22,23)/p-1

2.1.3 InChIKey

VRAIQVWKTNWTKL-UHFFFAOYSA-M

2.1.4 SMILES

CC(C)(C)C1=CC=C(C=C1)C2=CC3=C(C=C2)C=C(N3C)C(=O)[O-]

2.2 Molecular Formula

C20H20NO2-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
306.4 g/mol
Property Name
XLogP3-AA
Property Value
5.8
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
306.149403881 g/mol
Property Name
Monoisotopic Mass
Property Value
306.149403881 g/mol
Property Name
Topological Polar Surface Area
Property Value
45.1 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
428
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS