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CID 51499555

PubChem CID
51499555
Structure
CID 51499555_small.png
Molecular Formula
Status
Non-live
Molecular Weight
386.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51499555.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-[(2-fluorophenyl)methyl]amino]ethyl-dimethylazanium

2.1.2 InChI

InChI=1S/C22H25F2N3O/c1-15-18(19-12-17(23)8-9-21(19)25-15)13-22(28)27(11-10-26(2)3)14-16-6-4-5-7-20(16)24/h4-9,12,25H,10-11,13-14H2,1-3H3/p+1

2.1.3 InChIKey

NWBVNJNOJGMMCJ-UHFFFAOYSA-O

2.1.4 SMILES

CC1=C(C2=C(N1)C=CC(=C2)F)CC(=O)N(CC[NH+](C)C)CC3=CC=CC=C3F

2.2 Molecular Formula

C22H26F2N3O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
386.5 g/mol
Property Name
XLogP3-AA
Property Value
3.6
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
386.20439379 g/mol
Property Name
Monoisotopic Mass
Property Value
386.20439379 g/mol
Property Name
Topological Polar Surface Area
Property Value
40.5 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
518
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