An official website of the United States government

CID 68476497

PubChem CID
68476497
Structure
CID 68476497_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
379.5 g/mol
Dates
  • Create:
    2012-11-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 68476497.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(1-hexyl-5-methoxy-2-oxoindol-3-ylidene)amino]benzamide

2.1.2 InChI

InChI=1S/C22H25N3O3/c1-3-4-5-9-14-25-19-13-12-17(28-2)15-18(19)20(22(25)27)23-24-21(26)16-10-7-6-8-11-16/h6-8,10-13,15H,3-5,9,14H2,1-2H3,(H,24,26)

2.1.3 InChIKey

JCTZLOZDGOGAFB-UHFFFAOYSA-N

2.1.4 SMILES

CCCCCCN1C2=C(C=C(C=C2)OC)C(=NNC(=O)C3=CC=CC=C3)C1=O

2.2 Molecular Formula

C22H25N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
379.5 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
4
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
379.18959167 g/mol
Property Name
Monoisotopic Mass
Property Value
379.18959167 g/mol
Property Name
Topological Polar Surface Area
Property Value
71 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
571
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
0
Property Name
Undefined Bond Stereocenter Count
Property Value
1
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS