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CID 44882805

PubChem CID
44882805
Structure
CID 44882805_small.png
Molecular Formula
Status
Non-live
Molecular Weight
508.5 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44882805.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(Z)-[5-methyl-1-(3-naphthalen-2-yloxypropyl)-2-oxoindol-3-ylidene]amino]-3-nitrobenzamide

2.1.2 InChI

InChI=1S/C29H24N4O5/c1-19-10-13-26-25(16-19)27(30-31-28(34)22-8-4-9-23(17-22)33(36)37)29(35)32(26)14-5-15-38-24-12-11-20-6-2-3-7-21(20)18-24/h2-4,6-13,16-18H,5,14-15H2,1H3,(H,31,34)/b30-27-

2.1.3 InChIKey

ZYZQCOXGSBZGFY-IKPAITLHSA-N

2.1.4 SMILES

CC1=CC\2=C(C=C1)N(C(=O)/C2=N\NC(=O)C3=CC(=CC=C3)[N+](=O)[O-])CCCOC4=CC5=CC=CC=C5C=C4

2.2 Molecular Formula

C29H24N4O5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
508.5 g/mol
Property Name
XLogP3-AA
Property Value
6.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
508.17466988 g/mol
Property Name
Monoisotopic Mass
Property Value
508.17466988 g/mol
Property Name
Topological Polar Surface Area
Property Value
117 A^2
Property Name
Heavy Atom Count
Property Value
38
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
904
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