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CID 56729783

PubChem CID
56729783
Structure
CID 56729783_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
433.9 g/mol
Dates
  • Create:
    2012-03-08

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 56729783.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-chloro-N-[(Z)-[2-oxo-1-(3-phenoxypropyl)indol-3-ylidene]amino]benzamide

2.1.2 InChI

InChI=1S/C24H20ClN3O3/c25-20-13-6-4-11-18(20)23(29)27-26-22-19-12-5-7-14-21(19)28(24(22)30)15-8-16-31-17-9-2-1-3-10-17/h1-7,9-14H,8,15-16H2,(H,27,29)/b26-22-

2.1.3 InChIKey

QJCADZYLBGRBRV-ROMGYVFFSA-N

2.1.4 SMILES

C1=CC=C(C=C1)OCCCN2C3=CC=CC=C3/C(=N/NC(=O)C4=CC=CC=C4Cl)/C2=O

2.2 Molecular Formula

C24H20ClN3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
433.9 g/mol
Property Name
XLogP3-AA
Property Value
5.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
433.1193192 g/mol
Property Name
Monoisotopic Mass
Property Value
433.1193192 g/mol
Property Name
Topological Polar Surface Area
Property Value
71 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
664
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