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CID 17950439

PubChem CID
17950439
Structure
CID 17950439_small.png
Molecular Formula
Status
Non-live
Molecular Weight
287.18 g/mol
Dates
  • Create:
    2007-12-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 17950439.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1H-indol-6-yl(pyrrolidin-1-yl)methanone;dihydrochloride

2.1.2 InChI

InChI=1S/C13H14N2O.2ClH/c16-13(15-7-1-2-8-15)11-4-3-10-5-6-14-12(10)9-11;;/h3-6,9,14H,1-2,7-8H2;2*1H

2.1.3 InChIKey

QHTGBMUCSTZUCJ-UHFFFAOYSA-N

2.1.4 SMILES

C1CCN(C1)C(=O)C2=CC3=C(C=C2)C=CN3.Cl.Cl

2.2 Molecular Formula

C13H16Cl2N2O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
287.18 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
286.0639685 g/mol
Property Name
Monoisotopic Mass
Property Value
286.0639685 g/mol
Property Name
Topological Polar Surface Area
Property Value
36.1 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
273
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
3
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS