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CID 44881599

PubChem CID
44881599
Structure
CID 44881599_small.png
Molecular Formula
Status
Non-live
Molecular Weight
528.6 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44881599.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[4-[(2Z)-2-[1-[3-(2-methoxyphenoxy)propyl]-5-methyl-2-oxoindol-3-ylidene]hydrazinyl]-4-oxobutyl]benzamide

2.1.2 InChI

InChI=1S/C30H32N4O5/c1-21-15-16-24-23(20-21)28(30(37)34(24)18-9-19-39-26-13-7-6-12-25(26)38-2)33-32-27(35)14-8-17-31-29(36)22-10-4-3-5-11-22/h3-7,10-13,15-16,20H,8-9,14,17-19H2,1-2H3,(H,31,36)(H,32,35)/b33-28-

2.1.3 InChIKey

CZTRRONQLGKAPL-MDVFONAFSA-N

2.1.4 SMILES

CC1=CC\2=C(C=C1)N(C(=O)/C2=N\NC(=O)CCCNC(=O)C3=CC=CC=C3)CCCOC4=CC=CC=C4OC

2.2 Molecular Formula

C30H32N4O5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
528.6 g/mol
Property Name
XLogP3-AA
Property Value
4.9
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
12
Property Name
Exact Mass
Property Value
528.23727013 g/mol
Property Name
Monoisotopic Mass
Property Value
528.23727013 g/mol
Property Name
Topological Polar Surface Area
Property Value
109 A^2
Property Name
Heavy Atom Count
Property Value
39
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
858
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