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CID 9928039

PubChem CID
9928039
Structure
CID 9928039_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
343.3 g/mol
Dates
  • Create:
    2006-10-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 9928039.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3E)-3-[5-(5-hydroxy-1H-indol-3-yl)-2-oxo-1H-pyrrol-3-ylidene]-1H-indol-2-one

2.1.2 InChI

InChI=1S/C20H13N3O3/c24-10-5-6-15-12(7-10)14(9-21-15)17-8-13(19(25)23-17)18-11-3-1-2-4-16(11)22-20(18)26/h1-9,21,24H,(H,22,26)(H,23,25)/b18-13+

2.1.3 InChIKey

XAPNKXIRQFHCHN-QGOAFFKASA-N

2.1.4 SMILES

Isomeric SMILES
C1=CC=C2C(=C1)/C(=C\3/C=C(NC3=O)C4=CNC5=C4C=C(C=C5)O)/C(=O)N2

2.2 Molecular Formula

C20H13N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
343.3 g/mol
Property Name
XLogP3-AA
Property Value
1.9
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
343.09569129 g/mol
Property Name
Monoisotopic Mass
Property Value
343.09569129 g/mol
Property Name
Topological Polar Surface Area
Property Value
94.2A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
713
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