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CID 5611937

PubChem CID
5611937
Structure
CID 5611937_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
421.4 g/mol
Dates
  • Create:
    2005-07-13

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 5611937.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5E)-1-(2-methylphenyl)-5-[(2-phenyl-1H-indol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

2.1.2 InChI

InChI=1S/C26H19N3O3/c1-16-9-5-8-14-22(16)29-25(31)20(24(30)28-26(29)32)15-19-18-12-6-7-13-21(18)27-23(19)17-10-3-2-4-11-17/h2-15,27H,1H3,(H,28,30,32)/b20-15+

2.1.3 InChIKey

FMAZQGAUXTVVGQ-HMMYKYKNSA-N

2.1.4 SMILES

CC1=CC=CC=C1N2C(=O)/C(=C/C3=C(NC4=CC=CC=C43)C5=CC=CC=C5)/C(=O)NC2=O

2.2 Molecular Formula

C26H19N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
421.4 g/mol
Property Name
XLogP3-AA
Property Value
4.9
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
421.14264148 g/mol
Property Name
Monoisotopic Mass
Property Value
421.14264148 g/mol
Property Name
Topological Polar Surface Area
Property Value
82.3 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
787
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