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CID 6830553

PubChem CID
6830553
Structure
CID 6830553_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
473.3 g/mol
Dates
  • Create:
    2006-06-06

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 6830553.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-bromo-N-[3-[2-(1-ethyl-5-methoxy-2-oxoindol-3-ylidene)hydrazinyl]-3-oxopropyl]benzamide

2.1.2 InChI

InChI=1S/C21H21BrN4O4/c1-3-26-17-9-8-13(30-2)12-15(17)19(21(26)29)25-24-18(27)10-11-23-20(28)14-6-4-5-7-16(14)22/h4-9,12H,3,10-11H2,1-2H3,(H,23,28)(H,24,27)

2.1.3 InChIKey

NWVDCWXVHKNJPL-UHFFFAOYSA-N

2.1.4 SMILES

CCN1C2=C(C=C(C=C2)OC)C(=NNC(=O)CCNC(=O)C3=CC=CC=C3Br)C1=O

2.2 Molecular Formula

C21H21BrN4O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
473.3 g/mol
Property Name
XLogP3-AA
Property Value
3.2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
472.07462 g/mol
Property Name
Monoisotopic Mass
Property Value
472.07462 g/mol
Property Name
Topological Polar Surface Area
Property Value
100 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
686
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
0
Property Name
Undefined Bond Stereocenter Count
Property Value
1
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS