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CID 6830217

PubChem CID
6830217
Structure
CID 6830217_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
471.3 g/mol
Dates
  • Create:
    2006-06-06

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 6830217.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-bromo-N-[3-[2-(5-methyl-2-oxo-1-propylindol-3-ylidene)hydrazinyl]-3-oxopropyl]benzamide

2.1.2 InChI

InChI=1S/C22H23BrN4O3/c1-3-12-27-18-9-8-14(2)13-16(18)20(22(27)30)26-25-19(28)10-11-24-21(29)15-6-4-5-7-17(15)23/h4-9,13H,3,10-12H2,1-2H3,(H,24,29)(H,25,28)

2.1.3 InChIKey

XUVILRWFWHFUDQ-UHFFFAOYSA-N

2.1.4 SMILES

CCCN1C2=C(C=C(C=C2)C)C(=NNC(=O)CCNC(=O)C3=CC=CC=C3Br)C1=O

2.2 Molecular Formula

C22H23BrN4O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
471.3 g/mol
Property Name
XLogP3-AA
Property Value
4.1
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
470.09535 g/mol
Property Name
Monoisotopic Mass
Property Value
470.09535 g/mol
Property Name
Topological Polar Surface Area
Property Value
90.9 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
683
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