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CID 44881509

PubChem CID
44881509
Structure
CID 44881509_small.png
Molecular Formula
Status
Non-live
Molecular Weight
492.4 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44881509.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]benzamide

2.1.2 InChI

InChI=1S/C25H22BrN3O3/c1-17-12-13-21-19(16-17)23(27-28-24(30)18-8-3-2-4-9-18)25(31)29(21)14-7-15-32-22-11-6-5-10-20(22)26/h2-6,8-13,16H,7,14-15H2,1H3,(H,28,30)/b27-23-

2.1.3 InChIKey

FTPAESUZRMAYLN-VYIQYICTSA-N

2.1.4 SMILES

CC1=CC\2=C(C=C1)N(C(=O)/C2=N\NC(=O)C3=CC=CC=C3)CCCOC4=CC=CC=C4Br

2.2 Molecular Formula

C25H22BrN3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
492.4 g/mol
Property Name
XLogP3-AA
Property Value
6
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
491.08445 g/mol
Property Name
Monoisotopic Mass
Property Value
491.08445 g/mol
Property Name
Topological Polar Surface Area
Property Value
71 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
694
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