An official website of the United States government

CID 44774294

PubChem CID
44774294
Structure
CID 44774294_small.png
Molecular Formula
Status
Non-live
Molecular Weight
396.5 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44774294.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]benzamide

2.1.2 InChI

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

2.1.3 InChIKey

RTAHIJVHEQWTEZ-UHFFFAOYSA-N

2.1.4 SMILES

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

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
6
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
6
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
34 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
557
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