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CID 27762826

PubChem CID
27762826
Structure
CID 27762826_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
378.4 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 27762826.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[3-oxo-3-[(2E)-2-(2-oxo-1-propan-2-ylindol-3-ylidene)hydrazinyl]propyl]benzamide

2.1.2 InChI

InChI=1S/C21H22N4O3/c1-14(2)25-17-11-7-6-10-16(17)19(21(25)28)24-23-18(26)12-13-22-20(27)15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,22,27)(H,23,26)/b24-19+

2.1.3 InChIKey

ZFKZQBBRFFHLRS-LYBHJNIJSA-N

2.1.4 SMILES

CC(C)N1C2=CC=CC=C2/C(=N\NC(=O)CCNC(=O)C3=CC=CC=C3)/C1=O

2.2 Molecular Formula

C21H22N4O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
378.4 g/mol
Property Name
XLogP3-AA
Property Value
2.9
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
6
Property Name
Exact Mass
Property Value
378.16919058 g/mol
Property Name
Monoisotopic Mass
Property Value
378.16919058 g/mol
Property Name
Topological Polar Surface Area
Property Value
90.9 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
625
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