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CID 46121721

PubChem CID
46121721
Structure
CID 46121721_small.png
Molecular Formula
Status
Non-live
Molecular Weight
409.5 g/mol
Dates
  • Create:
    2010-06-22

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 46121721.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-2-(3-methoxypropylamino)acetamide

2.1.2 InChI

InChI=1S/C24H31N3O3/c1-29-15-5-13-25-17-24(28)27(18-19-8-10-21(30-2)11-9-19)14-12-20-16-26-23-7-4-3-6-22(20)23/h3-4,6-11,16,25-26H,5,12-15,17-18H2,1-2H3

2.1.3 InChIKey

FCUFKQPLMXGHLZ-UHFFFAOYSA-N

2.1.4 SMILES

COCCCNCC(=O)N(CCC1=CNC2=CC=CC=C21)CC3=CC=C(C=C3)OC

2.2 Molecular Formula

C24H31N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
409.5 g/mol
Property Name
XLogP3-AA
Property Value
3.1
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
12
Property Name
Exact Mass
Property Value
409.23654186 g/mol
Property Name
Monoisotopic Mass
Property Value
409.23654186 g/mol
Property Name
Topological Polar Surface Area
Property Value
66.6 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
496
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