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CID 41021061

PubChem CID
41021061
Structure
CID 41021061_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
420.4 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 41021061.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5E)-1-(2-methylphenyl)-4,6-dioxo-5-[(2-phenyl-1H-indol-3-yl)methylidene]pyrimidin-2-olate

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)/p-1/b20-15+

2.1.3 InChIKey

FMAZQGAUXTVVGQ-HMMYKYKNSA-M

2.1.4 SMILES

CC1=CC=CC=C1N2C(=O)/C(=C/C3=C(NC4=CC=CC=C43)C5=CC=CC=C5)/C(=O)N=C2[O-]

2.2 Molecular Formula

C26H18N3O3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
420.4 g/mol
Property Name
XLogP3-AA
Property Value
5.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
420.13481644 g/mol
Property Name
Monoisotopic Mass
Property Value
420.13481644 g/mol
Property Name
Topological Polar Surface Area
Property Value
88.6 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
800
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