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CID 44881414

PubChem CID
44881414
Structure
CID 44881414_small.png
Molecular Formula
Status
Non-live
Molecular Weight
433.5 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44881414.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(Z)-[5-methyl-1-[3-(3-methylphenoxy)propyl]-2-oxoindol-3-ylidene]amino]cyclohexanecarboxamide

2.1.2 InChI

InChI=1S/C26H31N3O3/c1-18-8-6-11-21(16-18)32-15-7-14-29-23-13-12-19(2)17-22(23)24(26(29)31)27-28-25(30)20-9-4-3-5-10-20/h6,8,11-13,16-17,20H,3-5,7,9-10,14-15H2,1-2H3,(H,28,30)/b27-24-

2.1.3 InChIKey

SLUYTRNIHFTWQH-PNHLSOANSA-N

2.1.4 SMILES

CC1=CC(=CC=C1)OCCCN2C3=C(C=C(C=C3)C)/C(=N/NC(=O)C4CCCCC4)/C2=O

2.2 Molecular Formula

C26H31N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
433.5 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
7
Property Name
Exact Mass
Property Value
433.23654186 g/mol
Property Name
Monoisotopic Mass
Property Value
433.23654186 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
688
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