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CID 46448133

PubChem CID
46448133
Structure
CID 46448133_small.png
Molecular Formula
Status
Non-live
Molecular Weight
420.5 g/mol
Dates
  • Create:
    2010-07-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 46448133.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-acetamido-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-(1H-indol-3-yl)propanamide

2.1.2 InChI

InChI=1S/C25H32N4O2/c1-4-29(5-2)17-20-11-7-6-10-19(20)15-27-25(31)24(28-18(3)30)14-21-16-26-23-13-9-8-12-22(21)23/h6-13,16,24,26H,4-5,14-15,17H2,1-3H3,(H,27,31)(H,28,30)

2.1.3 InChIKey

NEHLLSPKTHBHBM-UHFFFAOYSA-N

2.1.4 SMILES

CCN(CC)CC1=CC=CC=C1CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C

2.2 Molecular Formula

C25H32N4O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
420.5 g/mol
Property Name
XLogP3
Property Value
2.9
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
10
Property Name
Exact Mass
Property Value
420.25252628 g/mol
Property Name
Monoisotopic Mass
Property Value
420.25252628 g/mol
Property Name
Topological Polar Surface Area
Property Value
77.2 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
580
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