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CID 39233882

PubChem CID
39233882
Structure
CID 39233882_small.png
Molecular Formula
Status
Non-live
Molecular Weight
305.1 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39233882.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-(3,4-dichlorophenyl)-1H-indole-2-carboxylate

2.1.2 InChI

InChI=1S/C15H9Cl2NO2/c16-11-4-3-8(5-12(11)17)9-1-2-10-7-14(15(19)20)18-13(10)6-9/h1-7,18H,(H,19,20)/p-1

2.1.3 InChIKey

YLBLABAPPGTEPQ-UHFFFAOYSA-M

2.1.4 SMILES

C1=CC2=C(C=C1C3=CC(=C(C=C3)Cl)Cl)NC(=C2)C(=O)[O-]

2.2 Molecular Formula

C15H8Cl2NO2-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
305.1 g/mol
Property Name
XLogP3-AA
Property Value
5.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
303.9932089 g/mol
Property Name
Monoisotopic Mass
Property Value
303.9932089 g/mol
Property Name
Topological Polar Surface Area
Property Value
55.9 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
373
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