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CID 28337130

PubChem CID
28337130
Structure
CID 28337130_small.png
Molecular Formula
Status
Non-live
Molecular Weight
257.26 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28337130.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[1-(cyanomethyl)-2,3-dihydroindol-5-yl]-4-oxobutanoate

2.1.2 InChI

InChI=1S/C14H14N2O3/c15-6-8-16-7-5-10-9-11(1-2-12(10)16)13(17)3-4-14(18)19/h1-2,9H,3-5,7-8H2,(H,18,19)/p-1

2.1.3 InChIKey

LDGONFHUKVMICS-UHFFFAOYSA-M

2.1.4 SMILES

C1CN(C2=C1C=C(C=C2)C(=O)CCC(=O)[O-])CC#N

2.2 Molecular Formula

C14H13N2O3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
257.26 g/mol
Property Name
XLogP3-AA
Property Value
1.6
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
257.09261728 g/mol
Property Name
Monoisotopic Mass
Property Value
257.09261728 g/mol
Property Name
Topological Polar Surface Area
Property Value
84.2 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
407
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