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CID 44397528

PubChem CID
44397528
Structure
CID 44397528_small.png
Molecular Formula
Status
Non-live
Molecular Weight
235.73 g/mol
Dates
  • Create:
    2009-11-19

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44397528.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indole;chloride

2.1.2 InChI

InChI=1S/C13H16N2.ClH/c1-2-6-13-12(5-1)10(9-15-13)8-11-4-3-7-14-11;/h1-2,5-6,9,11,14-15H,3-4,7-8H2;1H/p-1/t11-;/m1./s1

2.1.3 InChIKey

KUOZRHKNZSRHIK-RFVHGSKJSA-M

2.1.4 SMILES

C1C[C@@H](NC1)CC2=CNC3=CC=CC=C32.[Cl-]

2.2 Molecular Formula

C13H16ClN2-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
235.73 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
235.1002012 g/mol
Property Name
Monoisotopic Mass
Property Value
235.1002012 g/mol
Property Name
Topological Polar Surface Area
Property Value
27.8 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
217
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS