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CID 51212742

PubChem CID
51212742
Structure
CID 51212742_small.png
Molecular Formula
Status
Non-live
Molecular Weight
350.5 g/mol
Dates
  • Create:
    2011-05-03

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51212742.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(1H-indol-3-yl)-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylbutanamide

2.1.2 InChI

InChI=1S/C22H26N2O2/c1-16-11-12-21(26-3)18(13-16)15-24(2)22(25)10-6-7-17-14-23-20-9-5-4-8-19(17)20/h4-5,8-9,11-14,23H,6-7,10,15H2,1-3H3

2.1.3 InChIKey

KQEXZYSLKVINRF-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC(=C(C=C1)OC)CN(C)C(=O)CCCC2=CNC3=CC=CC=C32

2.2 Molecular Formula

C22H26N2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
350.5 g/mol
Property Name
XLogP3-AA
Property Value
3.9
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
7
Property Name
Exact Mass
Property Value
350.199428076 g/mol
Property Name
Monoisotopic Mass
Property Value
350.199428076 g/mol
Property Name
Topological Polar Surface Area
Property Value
45.3 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
455
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