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CID 44774917

PubChem CID
44774917
Structure
CID 44774917_small.png
Molecular Formula
Status
Non-live
Molecular Weight
410.5 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44774917.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-[1-[(2,5-dimethylphenyl)methyl]-2-methylindol-3-yl]ethyl]-2-phenylacetamide

2.1.2 InChI

InChI=1S/C28H30N2O/c1-20-13-14-21(2)24(17-20)19-30-22(3)25(26-11-7-8-12-27(26)30)15-16-29-28(31)18-23-9-5-4-6-10-23/h4-14,17H,15-16,18-19H2,1-3H3,(H,29,31)

2.1.3 InChIKey

LPYMUNQYFVJDDY-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC(=C(C=C1)C)CN2C(=C(C3=CC=CC=C32)CCNC(=O)CC4=CC=CC=C4)C

2.2 Molecular Formula

C28H30N2O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
410.5 g/mol
Property Name
XLogP3-AA
Property Value
5.9
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
410.235813585 g/mol
Property Name
Monoisotopic Mass
Property Value
410.235813585 g/mol
Property Name
Topological Polar Surface Area
Property Value
34 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
571
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