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CID 68485528

PubChem CID
68485528
Structure
CID 68485528_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
385.5 g/mol
Dates
  • Create:
    2012-11-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 68485528.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-cyclohexyl-N-[(6-methoxy-2-oxo-1-pentylindol-3-ylidene)amino]acetamide

2.1.2 InChI

InChI=1S/C22H31N3O3/c1-3-4-8-13-25-19-15-17(28-2)11-12-18(19)21(22(25)27)24-23-20(26)14-16-9-6-5-7-10-16/h11-12,15-16H,3-10,13-14H2,1-2H3,(H,23,26)

2.1.3 InChIKey

VAXDVWBLANFEDF-UHFFFAOYSA-N

2.1.4 SMILES

CCCCCN1C2=C(C=CC(=C2)OC)C(=NNC(=O)CC3CCCCC3)C1=O

2.2 Molecular Formula

C22H31N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
385.5 g/mol
Property Name
XLogP3-AA
Property Value
5.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
385.23654186 g/mol
Property Name
Monoisotopic Mass
Property Value
385.23654186 g/mol
Property Name
Topological Polar Surface Area
Property Value
71 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
571
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
1
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS