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CID 44882062

PubChem CID
44882062
Structure
CID 44882062_small.png
Molecular Formula
Status
Non-live
Molecular Weight
513.8 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44882062.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(Z)-[1-[3-(4-bromophenoxy)propyl]-5-chloro-2-oxoindol-3-ylidene]amino]pyridine-4-carboxamide

2.1.2 InChI

InChI=1S/C23H18BrClN4O3/c24-16-2-5-18(6-3-16)32-13-1-12-29-20-7-4-17(25)14-19(20)21(23(29)31)27-28-22(30)15-8-10-26-11-9-15/h2-11,14H,1,12-13H2,(H,28,30)/b27-21-

2.1.3 InChIKey

XHRBSIDVBJDCOU-MEFGMAGPSA-N

2.1.4 SMILES

C1=CC(=CC=C1OCCCN2C3=C(C=C(C=C3)Cl)/C(=N/NC(=O)C4=CC=NC=C4)/C2=O)Br

2.2 Molecular Formula

C23H18BrClN4O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
513.8 g/mol
Property Name
XLogP3-AA
Property Value
5.2
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
7
Property Name
Exact Mass
Property Value
512.02508 g/mol
Property Name
Monoisotopic Mass
Property Value
512.02508 g/mol
Property Name
Topological Polar Surface Area
Property Value
83.9 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
695
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