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CID 44881382

PubChem CID
44881382
Structure
CID 44881382_small.png
Molecular Formula
Status
Non-live
Molecular Weight
498.6 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44881382.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[3-[(2Z)-2-[5-methyl-1-[3-(2-methylphenoxy)propyl]-2-oxoindol-3-ylidene]hydrazinyl]-3-oxopropyl]benzamide

2.1.2 InChI

InChI=1S/C29H30N4O4/c1-20-13-14-24-23(19-20)27(29(36)33(24)17-8-18-37-25-12-7-6-9-21(25)2)32-31-26(34)15-16-30-28(35)22-10-4-3-5-11-22/h3-7,9-14,19H,8,15-18H2,1-2H3,(H,30,35)(H,31,34)/b32-27-

2.1.3 InChIKey

LOHABCSXFGPCHE-MXNGAVTRSA-N

2.1.4 SMILES

CC1=CC\2=C(C=C1)N(C(=O)/C2=N\NC(=O)CCNC(=O)C3=CC=CC=C3)CCCOC4=CC=CC=C4C

2.2 Molecular Formula

C29H30N4O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
498.6 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
5
Property Name
Rotatable Bond Count
Property Value
10
Property Name
Exact Mass
Property Value
498.22670545 g/mol
Property Name
Monoisotopic Mass
Property Value
498.22670545 g/mol
Property Name
Topological Polar Surface Area
Property Value
100 A^2
Property Name
Heavy Atom Count
Property Value
37
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
825
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