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CID 44881535

PubChem CID
44881535
Structure
CID 44881535_small.png
Molecular Formula
Status
Non-live
Molecular Weight
486.4 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44881535.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(Z)-[1-[3-(2-bromophenoxy)propyl]-5-methyl-2-oxoindol-3-ylidene]amino]hexanamide

2.1.2 InChI

InChI=1S/C24H28BrN3O3/c1-3-4-5-11-22(29)26-27-23-18-16-17(2)12-13-20(18)28(24(23)30)14-8-15-31-21-10-7-6-9-19(21)25/h6-7,9-10,12-13,16H,3-5,8,11,14-15H2,1-2H3,(H,26,29)/b27-23-

2.1.3 InChIKey

LPQXJUGJQGMDIJ-VYIQYICTSA-N

2.1.4 SMILES

CCCCCC(=O)N/N=C\1/C2=C(C=CC(=C2)C)N(C1=O)CCCOC3=CC=CC=C3Br

2.2 Molecular Formula

C24H28BrN3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
486.4 g/mol
Property Name
XLogP3-AA
Property Value
6.2
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
10
Property Name
Exact Mass
Property Value
485.13140 g/mol
Property Name
Monoisotopic Mass
Property Value
485.13140 g/mol
Property Name
Topological Polar Surface Area
Property Value
71 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
642
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