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CID 28600059

PubChem CID
28600059
Structure
CID 28600059_small.png
Molecular Formula
Status
Non-live
Molecular Weight
214.24 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28600059.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(E)-but-2-enyl]indole-2-carboxylate

2.1.2 InChI

InChI=1S/C13H13NO2/c1-2-3-8-14-11-7-5-4-6-10(11)9-12(14)13(15)16/h2-7,9H,8H2,1H3,(H,15,16)/p-1/b3-2+

2.1.3 InChIKey

PUZNSHKSWMXHOC-NSCUHMNNSA-M

2.1.4 SMILES

C/C=C/CN1C2=CC=CC=C2C=C1C(=O)[O-]

2.2 Molecular Formula

C13H12NO2-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
214.24 g/mol
Property Name
XLogP3
Property Value
3.6
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
214.086803626 g/mol
Property Name
Monoisotopic Mass
Property Value
214.086803626 g/mol
Property Name
Topological Polar Surface Area
Property Value
45.1 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
282
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
1
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