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CID 44881789

PubChem CID
44881789
Structure
CID 44881789_small.png
Molecular Formula
Status
Non-live
Molecular Weight
461.9 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44881789.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(Z)-[5-chloro-1-[3-(2-methylphenoxy)propyl]-2-oxoindol-3-ylidene]amino]-4-methylbenzamide

2.1.2 InChI

InChI=1S/C26H24ClN3O3/c1-17-8-10-19(11-9-17)25(31)29-28-24-21-16-20(27)12-13-22(21)30(26(24)32)14-5-15-33-23-7-4-3-6-18(23)2/h3-4,6-13,16H,5,14-15H2,1-2H3,(H,29,31)/b28-24-

2.1.3 InChIKey

PSVDFHJSEMXWDI-COOPMVRXSA-N

2.1.4 SMILES

CC1=CC=C(C=C1)C(=O)N/N=C\2/C3=C(C=CC(=C3)Cl)N(C2=O)CCCOC4=CC=CC=C4C

2.2 Molecular Formula

C26H24ClN3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
461.9 g/mol
Property Name
XLogP3-AA
Property Value
6.3
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
7
Property Name
Exact Mass
Property Value
461.1506193 g/mol
Property Name
Monoisotopic Mass
Property Value
461.1506193 g/mol
Property Name
Topological Polar Surface Area
Property Value
71 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
722
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