An official website of the United States government

CID 45943806

PubChem CID
45943806
Structure
CID 45943806_small.png
Molecular Formula
Status
Non-live
Molecular Weight
396.5 g/mol
Dates
  • Create:
    2010-06-22

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45943806.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(7-ethyl-1H-indol-3-yl)-3-phenyl-N-(1-phenylethyl)propanamide

2.1.2 InChI

InChI=1S/C27H28N2O/c1-3-20-15-10-16-23-25(18-28-27(20)23)24(22-13-8-5-9-14-22)17-26(30)29-19(2)21-11-6-4-7-12-21/h4-16,18-19,24,28H,3,17H2,1-2H3,(H,29,30)

2.1.3 InChIKey

MAZCMKIZWYMRQP-UHFFFAOYSA-N

2.1.4 SMILES

CCC1=C2C(=CC=C1)C(=CN2)C(CC(=O)NC(C)C3=CC=CC=C3)C4=CC=CC=C4

2.2 Molecular Formula

C27H28N2O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
396.5 g/mol
Property Name
XLogP3-AA
Property Value
5.7
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
7
Property Name
Exact Mass
Property Value
396.220163521 g/mol
Property Name
Monoisotopic Mass
Property Value
396.220163521 g/mol
Property Name
Topological Polar Surface Area
Property Value
44.9 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
537
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
2
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