An official website of the United States government

CID 44880627

PubChem CID
44880627
Structure
CID 44880627_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 44880627.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(Z)-[5-bromo-1-[2-(2-methylphenoxy)ethyl]-2-oxoindol-3-ylidene]amino]-2-phenylacetamide

2.1.2 InChI

InChI=1S/C25H22BrN3O3/c1-17-7-5-6-10-22(17)32-14-13-29-21-12-11-19(26)16-20(21)24(25(29)31)28-27-23(30)15-18-8-3-2-4-9-18/h2-12,16H,13-15H2,1H3,(H,27,30)/b28-24-

2.1.3 InChIKey

LLPSPCOGSNYHIC-COOPMVRXSA-N

2.1.4 SMILES

CC1=CC=CC=C1OCCN2C3=C(C=C(C=C3)Br)/C(=N/NC(=O)CC4=CC=CC=C4)/C2=O

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
5.6
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