An official website of the United States government

CID 45744842

PubChem CID
45744842
Structure
CID 45744842_small.png
Molecular Formula
Status
Non-live
Molecular Weight
334.5 g/mol
Dates
  • Create:
    2010-06-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45744842.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(1H-indol-3-yl)-N-[1-(4-propan-2-ylphenyl)ethyl]propanamide

2.1.2 InChI

InChI=1S/C22H26N2O/c1-15(2)17-8-10-18(11-9-17)16(3)24-22(25)13-12-19-14-23-21-7-5-4-6-20(19)21/h4-11,14-16,23H,12-13H2,1-3H3,(H,24,25)

2.1.3 InChIKey

QIXZFLQJDIWGHF-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)C1=CC=C(C=C1)C(C)NC(=O)CCC2=CNC3=CC=CC=C32

2.2 Molecular Formula

C22H26N2O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
334.5 g/mol
Property Name
XLogP3
Property Value
4.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
334.204513457 g/mol
Property Name
Monoisotopic Mass
Property Value
334.204513457 g/mol
Property Name
Topological Polar Surface Area
Property Value
44.9 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
428
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
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