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CID 5549744

PubChem CID
5549744
Structure
CID 5549744_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
505.4 g/mol
Dates
  • Create:
    2005-07-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 5549744.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-bromo-N-[2-oxo-2-[(2E)-2-[2-oxo-1-(2-phenylethyl)indol-3-ylidene]hydrazinyl]ethyl]benzamide

2.1.2 InChI

InChI=1S/C25H21BrN4O3/c26-20-12-6-4-10-18(20)24(32)27-16-22(31)28-29-23-19-11-5-7-13-21(19)30(25(23)33)15-14-17-8-2-1-3-9-17/h1-13H,14-16H2,(H,27,32)(H,28,31)/b29-23+

2.1.3 InChIKey

AWJBSKDMMZRVNG-BYNJWEBRSA-N

2.1.4 SMILES

C1=CC=C(C=C1)CCN2C3=CC=CC=C3/C(=N\NC(=O)CNC(=O)C4=CC=CC=C4Br)/C2=O

2.2 Molecular Formula

C25H21BrN4O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
505.4 g/mol
Property Name
XLogP3-AA
Property Value
4.9
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
504.07970 g/mol
Property Name
Monoisotopic Mass
Property Value
504.07970 g/mol
Property Name
Topological Polar Surface Area
Property Value
90.9 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
752
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