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CID 5337674

PubChem CID
5337674
Structure
CID 5337674_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
290.32 g/mol
Dates
  • Create:
    2005-07-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 5337674.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[[(Z)-indol-3-ylidenemethyl]amino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile

2.1.2 InChI

InChI=1S/C17H14N4O/c1-11-7-12(2)21(17(22)15(11)8-18)20-10-13-9-19-16-6-4-3-5-14(13)16/h3-7,9-10,20H,1-2H3/b13-10+

2.1.3 InChIKey

MCSDPKORMKBELH-JLHYYAGUSA-N

2.1.4 SMILES

CC1=CC(=C(C(=O)N1N/C=C/2\C=NC3=CC=CC=C32)C#N)C

2.2 Molecular Formula

C17H14N4O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
290.32 g/mol
Property Name
XLogP3-AA
Property Value
1.9
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
2
Property Name
Exact Mass
Property Value
290.11676108 g/mol
Property Name
Monoisotopic Mass
Property Value
290.11676108 g/mol
Property Name
Topological Polar Surface Area
Property Value
68.5 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
674
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