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CID 6131091

PubChem CID
6131091
Structure
CID 6131091_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
363.5 g/mol
Dates
  • Create:
    2005-09-15

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 6131091.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(E)-(1-butyl-5-methyl-2-oxoindol-3-ylidene)amino]-3-phenylpropanamide

2.1.2 InChI

InChI=1S/C22H25N3O2/c1-3-4-14-25-19-12-10-16(2)15-18(19)21(22(25)27)24-23-20(26)13-11-17-8-6-5-7-9-17/h5-10,12,15H,3-4,11,13-14H2,1-2H3,(H,23,26)/b24-21+

2.1.3 InChIKey

PECYLVQNMDINMB-DARPEHSRSA-N

2.1.4 SMILES

CCCCN1C2=C(C=C(C=C2)C)/C(=N\NC(=O)CCC3=CC=CC=C3)/C1=O

2.2 Molecular Formula

C22H25N3O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
363.5 g/mol
Property Name
XLogP3-AA
Property Value
4.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
363.19467705 g/mol
Property Name
Monoisotopic Mass
Property Value
363.19467705 g/mol
Property Name
Topological Polar Surface Area
Property Value
61.8 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
554
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
1
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