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CID 44882527

PubChem CID
44882527
Structure
CID 44882527_small.png
Molecular Formula
Status
Non-live
Molecular Weight
522.4 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44882527.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(Z)-[5-bromo-1-[3-(4-methoxyphenoxy)propyl]-2-oxoindol-3-ylidene]amino]-2-phenylacetamide

2.1.2 InChI

InChI=1S/C26H24BrN3O4/c1-33-20-9-11-21(12-10-20)34-15-5-14-30-23-13-8-19(27)17-22(23)25(26(30)32)29-28-24(31)16-18-6-3-2-4-7-18/h2-4,6-13,17H,5,14-16H2,1H3,(H,28,31)/b29-25-

2.1.3 InChIKey

UDMHUFAEKSEBDU-GNVQSUKOSA-N

2.1.4 SMILES

COC1=CC=C(C=C1)OCCCN2C3=C(C=C(C=C3)Br)/C(=N/NC(=O)CC4=CC=CC=C4)/C2=O

2.2 Molecular Formula

C26H24BrN3O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
522.4 g/mol
Property Name
XLogP3-AA
Property Value
5.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
521.09502 g/mol
Property Name
Monoisotopic Mass
Property Value
521.09502 g/mol
Property Name
Topological Polar Surface Area
Property Value
80.2 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
719
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