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CID 22481673

PubChem CID
22481673
Structure
CID 22481673_small.png
Molecular Formula
Status
Non-live
Molecular Weight
371.4 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 22481673.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(1-azabicyclo[2.2.1]heptan-3-yl)-1H-indole-6-carboxamide;(E)-but-2-enedioic acid

2.1.2 InChI

InChI=1S/C15H17N3O.C4H4O4/c19-15(17-14-9-18-6-4-12(14)8-18)11-2-1-10-3-5-16-13(10)7-11;5-3(6)1-2-4(7)8/h1-3,5,7,12,14,16H,4,6,8-9H2,(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1+

2.1.3 InChIKey

ADFMKAAHCDLPLX-WLHGVMLRSA-N

2.1.4 SMILES

C1CN2CC1C(C2)NC(=O)C3=CC4=C(C=C3)C=CN4.C(=C/C(=O)O)\C(=O)O

2.2 Molecular Formula

C19H21N3O5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
371.4 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
371.14812078 g/mol
Property Name
Monoisotopic Mass
Property Value
371.14812078 g/mol
Property Name
Topological Polar Surface Area
Property Value
123 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
491
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
2
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS