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CID 44880130

PubChem CID
44880130
Structure
CID 44880130_small.png
Molecular Formula
Status
Non-live
Molecular Weight
494.3 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44880130.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(Z)-[1-[2-(4-bromophenoxy)ethyl]-5-methyl-2-oxoindol-3-ylidene]amino]-4-hydroxybenzamide

2.1.2 InChI

InChI=1S/C24H20BrN3O4/c1-15-2-11-21-20(14-15)22(26-27-23(30)16-3-7-18(29)8-4-16)24(31)28(21)12-13-32-19-9-5-17(25)6-10-19/h2-11,14,29H,12-13H2,1H3,(H,27,30)/b26-22-

2.1.3 InChIKey

BUXBSVIMHCEMBF-ROMGYVFFSA-N

2.1.4 SMILES

CC1=CC\2=C(C=C1)N(C(=O)/C2=N\NC(=O)C3=CC=C(C=C3)O)CCOC4=CC=C(C=C4)Br

2.2 Molecular Formula

C24H20BrN3O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
494.3 g/mol
Property Name
XLogP3-AA
Property Value
5.3
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
493.06372 g/mol
Property Name
Monoisotopic Mass
Property Value
493.06372 g/mol
Property Name
Topological Polar Surface Area
Property Value
91.2 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
701
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