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CID 44879409

PubChem CID
44879409
Structure
CID 44879409_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
399.4 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44879409.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(Z)-[1-[2-(2-methylphenoxy)ethyl]-2-oxoindol-3-ylidene]amino]benzamide

2.1.2 InChI

InChI=1S/C24H21N3O3/c1-17-9-5-8-14-21(17)30-16-15-27-20-13-7-6-12-19(20)22(24(27)29)25-26-23(28)18-10-3-2-4-11-18/h2-14H,15-16H2,1H3,(H,26,28)/b25-22-

2.1.3 InChIKey

RMHOBXFVCUMDRI-LVWGJNHUSA-N

2.1.4 SMILES

CC1=CC=CC=C1OCCN2C3=CC=CC=C3/C(=N/NC(=O)C4=CC=CC=C4)/C2=O

2.2 Molecular Formula

C24H21N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
399.4 g/mol
Property Name
XLogP3-AA
Property Value
4.9
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
6
Property Name
Exact Mass
Property Value
399.15829154 g/mol
Property Name
Monoisotopic Mass
Property Value
399.15829154 g/mol
Property Name
Topological Polar Surface Area
Property Value
71 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
644
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