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CID 40428420

PubChem CID
40428420
Structure
CID 40428420_small.png
Molecular Formula
Status
Non-live
Molecular Weight
437.3 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40428420.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]benzoate

2.1.2 InChI

InChI=1S/C23H20BrNO3/c1-23(2)12-20-18(21(26)13-23)11-19(14-3-7-16(24)8-4-14)25(20)17-9-5-15(6-10-17)22(27)28/h3-11H,12-13H2,1-2H3,(H,27,28)/p-1

2.1.3 InChIKey

XHKQUBQEFFVFMI-UHFFFAOYSA-M

2.1.4 SMILES

CC1(CC2=C(C=C(N2C3=CC=C(C=C3)C(=O)[O-])C4=CC=C(C=C4)Br)C(=O)C1)C

2.2 Molecular Formula

C23H19BrNO3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
437.3 g/mol
Property Name
XLogP3-AA
Property Value
5.8
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
436.05483 g/mol
Property Name
Monoisotopic Mass
Property Value
436.05483 g/mol
Property Name
Topological Polar Surface Area
Property Value
62.1A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
599
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
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS