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CID 45938661

PubChem CID
45938661
Structure
CID 45938661_small.png
Molecular Formula
Status
Non-live
Molecular Weight
495.7 g/mol
Dates
  • Create:
    2010-06-22

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45938661.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide

2.1.2 InChI

InChI=1S/C32H37N3O2/c1-3-20-35(32(37)28(4-2)26-15-9-6-10-16-26)24-31(36)34(23-25-13-7-5-8-14-25)21-19-27-22-33-30-18-12-11-17-29(27)30/h5-18,22,28,33H,3-4,19-21,23-24H2,1-2H3

2.1.3 InChIKey

CWXOXRIRVUPMBM-UHFFFAOYSA-N

2.1.4 SMILES

CCCN(CC(=O)N(CCC1=CNC2=CC=CC=C21)CC3=CC=CC=C3)C(=O)C(CC)C4=CC=CC=C4

2.2 Molecular Formula

C32H37N3O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
495.7 g/mol
Property Name
XLogP3-AA
Property Value
6.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
12
Property Name
Exact Mass
Property Value
495.28857743 g/mol
Property Name
Monoisotopic Mass
Property Value
495.28857743 g/mol
Property Name
Topological Polar Surface Area
Property Value
56.4 A^2
Property Name
Heavy Atom Count
Property Value
37
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
700
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