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CID 9673213

PubChem CID
9673213
Structure
CID 9673213_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
406.5 g/mol
Dates
  • Create:
    2006-10-24

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 9673213.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[4-[(2Z)-2-(1-butyl-2-oxoindol-3-ylidene)hydrazinyl]-4-oxobutyl]benzamide

2.1.2 InChI

InChI=1S/C23H26N4O3/c1-2-3-16-27-19-13-8-7-12-18(19)21(23(27)30)26-25-20(28)14-9-15-24-22(29)17-10-5-4-6-11-17/h4-8,10-13H,2-3,9,14-16H2,1H3,(H,24,29)(H,25,28)/b26-21-

2.1.3 InChIKey

UWNOWMVDEUYAPJ-QLYXXIJNSA-N

2.1.4 SMILES

CCCCN1C2=CC=CC=C2/C(=N/NC(=O)CCCNC(=O)C3=CC=CC=C3)/C1=O

2.2 Molecular Formula

C23H26N4O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
406.5 g/mol
Property Name
XLogP3-AA
Property Value
3.8
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
406.20049070 g/mol
Property Name
Monoisotopic Mass
Property Value
406.20049070 g/mol
Property Name
Topological Polar Surface Area
Property Value
90.9 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
642
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