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CID 44413405

PubChem CID
44413405
Structure
CID 44413405_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
361.4 g/mol
Dates
  • Create:
    2009-11-19

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44413405.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N,N-dimethyl-2-[(2Z)-2-[3-(2-pyridin-3-ylethyl)-2H-1,2,4-oxadiazol-5-ylidene]indol-4-yl]ethanamine

2.1.2 InChI

InChI=1S/C21H23N5O/c1-26(2)12-10-16-6-3-7-18-17(16)13-19(23-18)21-24-20(25-27-21)9-8-15-5-4-11-22-14-15/h3-7,11,13-14H,8-10,12H2,1-2H3,(H,24,25)/b21-19-

2.1.3 InChIKey

PEGFAMSMPXKFFN-VZCXRCSSSA-N

2.1.4 SMILES

Isomeric SMILES
CN(C)CCC1=CC=CC2=N/C(=C\3/N=C(NO3)CCC4=CN=CC=C4)/C=C21

2.2 Molecular Formula

C21H23N5O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
361.4 g/mol
Property Name
XLogP3-AA
Property Value
1.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
361.19026037 g/mol
Property Name
Monoisotopic Mass
Property Value
361.19026037 g/mol
Property Name
Topological Polar Surface Area
Property Value
62.1A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
769
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
1
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