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CID 46654200

PubChem CID
46654200
Structure
CID 46654200_small.png
Molecular Formula
Status
Non-live
Molecular Weight
418.3 g/mol
Dates
  • Create:
    2010-07-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 46654200.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-acetamido-N-[1-(2,4-dichlorophenyl)ethyl]-3-(1H-indol-3-yl)propanamide

2.1.2 InChI

InChI=1S/C21H21Cl2N3O2/c1-12(16-8-7-15(22)10-18(16)23)25-21(28)20(26-13(2)27)9-14-11-24-19-6-4-3-5-17(14)19/h3-8,10-12,20,24H,9H2,1-2H3,(H,25,28)(H,26,27)/t12?,20-/m0/s1

2.1.3 InChIKey

AULYCXZWQSHUPB-UDRWWJRQSA-N

2.1.4 SMILES

CC(C1=C(C=C(C=C1)Cl)Cl)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)C

2.2 Molecular Formula

C21H21Cl2N3O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
418.3 g/mol
Property Name
XLogP3
Property Value
3.7
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
417.1010823 g/mol
Property Name
Monoisotopic Mass
Property Value
417.1010823 g/mol
Property Name
Topological Polar Surface Area
Property Value
74 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
562
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
1
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