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CID 44881712

PubChem CID
44881712
Structure
CID 44881712_small.png
Molecular Formula
Status
Non-live
Molecular Weight
444.5 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44881712.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C25H24N4O4/c1-17-4-9-22-21(16-17)23(27-28-24(30)18-10-12-26-13-11-18)25(31)29(22)14-3-15-33-20-7-5-19(32-2)6-8-20/h4-13,16H,3,14-15H2,1-2H3,(H,28,30)/b27-23-

2.1.3 InChIKey

YYPKSPRJPYHZHW-VYIQYICTSA-N

2.1.4 SMILES

CC1=CC\2=C(C=C1)N(C(=O)/C2=N\NC(=O)C3=CC=NC=C3)CCCOC4=CC=C(C=C4)OC

2.2 Molecular Formula

C25H24N4O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
444.5 g/mol
Property Name
XLogP3-AA
Property Value
4.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
444.17975526 g/mol
Property Name
Monoisotopic Mass
Property Value
444.17975526 g/mol
Property Name
Topological Polar Surface Area
Property Value
93.1 A^2
Property Name
Heavy Atom Count
Property Value
33
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