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CID 49504523

PubChem CID
49504523
Structure
CID 49504523_small.png
Molecular Formula
Status
Non-live
Molecular Weight
353.4 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 49504523.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-2-oxoethyl]-2-methylbenzamide

2.1.2 InChI

InChI=1S/C20H20FN3O2/c1-13-4-2-3-5-16(13)20(26)24-12-19(25)22-9-8-14-11-23-18-10-15(21)6-7-17(14)18/h2-7,10-11,23H,8-9,12H2,1H3,(H,22,25)(H,24,26)

2.1.3 InChIKey

NIQPQNNNGHRRGJ-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC=CC=C1C(=O)NCC(=O)NCCC2=CNC3=C2C=CC(=C3)F

2.2 Molecular Formula

C20H20FN3O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
353.4 g/mol
Property Name
XLogP3-AA
Property Value
3.1
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
353.15395505 g/mol
Property Name
Monoisotopic Mass
Property Value
353.15395505 g/mol
Property Name
Topological Polar Surface Area
Property Value
74 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
501
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