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CID 44881739

PubChem CID
44881739
Structure
CID 44881739_small.png
Molecular Formula
Status
Non-live
Molecular Weight
457.5 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44881739.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(Z)-[1-[3-(4-methoxyphenoxy)propyl]-5-methyl-2-oxoindol-3-ylidene]amino]-4-methylbenzamide

2.1.2 InChI

InChI=1S/C27H27N3O4/c1-18-5-8-20(9-6-18)26(31)29-28-25-23-17-19(2)7-14-24(23)30(27(25)32)15-4-16-34-22-12-10-21(33-3)11-13-22/h5-14,17H,4,15-16H2,1-3H3,(H,29,31)/b28-25-

2.1.3 InChIKey

NQANPMWXCCCCQL-FVDSYPCUSA-N

2.1.4 SMILES

CC1=CC=C(C=C1)C(=O)N/N=C\2/C3=C(C=CC(=C3)C)N(C2=O)CCCOC4=CC=C(C=C4)OC

2.2 Molecular Formula

C27H27N3O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
457.5 g/mol
Property Name
XLogP3-AA
Property Value
5.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
457.20015635 g/mol
Property Name
Monoisotopic Mass
Property Value
457.20015635 g/mol
Property Name
Topological Polar Surface Area
Property Value
80.2 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
725
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