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CID 44881086

PubChem CID
44881086
Structure
CID 44881086_small.png
Molecular Formula
Status
Non-live
Molecular Weight
421.5 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44881086.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(Z)-[1-[3-(4-methylphenoxy)propyl]-2-oxoindol-3-ylidene]amino]heptanamide

2.1.2 InChI

InChI=1S/C25H31N3O3/c1-3-4-5-6-12-23(29)26-27-24-21-10-7-8-11-22(21)28(25(24)30)17-9-18-31-20-15-13-19(2)14-16-20/h7-8,10-11,13-16H,3-6,9,12,17-18H2,1-2H3,(H,26,29)/b27-24-

2.1.3 InChIKey

UOYYFZYSEUSMNL-PNHLSOANSA-N

2.1.4 SMILES

CCCCCCC(=O)N/N=C\1/C2=CC=CC=C2N(C1=O)CCCOC3=CC=C(C=C3)C

2.2 Molecular Formula

C25H31N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
421.5 g/mol
Property Name
XLogP3-AA
Property Value
6.1
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
11
Property Name
Exact Mass
Property Value
421.23654186 g/mol
Property Name
Monoisotopic Mass
Property Value
421.23654186 g/mol
Property Name
Topological Polar Surface Area
Property Value
71 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
613
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