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CID 6764310

PubChem CID
6764310
Structure
CID 6764310_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
381.4 g/mol
Dates
  • Create:
    2006-06-06

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 6764310.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,4-dimethoxy-N-[[1-(2-methylpropyl)-2-oxoindol-3-ylidene]amino]benzamide

2.1.2 InChI

InChI=1S/C21H23N3O4/c1-13(2)12-24-16-8-6-5-7-15(16)19(21(24)26)22-23-20(25)14-9-10-17(27-3)18(11-14)28-4/h5-11,13H,12H2,1-4H3,(H,23,25)

2.1.3 InChIKey

VPWWYOGHURAUOW-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)CN1C2=CC=CC=C2C(=NNC(=O)C3=CC(=C(C=C3)OC)OC)C1=O

2.2 Molecular Formula

C21H23N3O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
381.4 g/mol
Property Name
XLogP3-AA
Property Value
4.2
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
6
Property Name
Exact Mass
Property Value
381.16885622 g/mol
Property Name
Monoisotopic Mass
Property Value
381.16885622 g/mol
Property Name
Topological Polar Surface Area
Property Value
80.2 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
606
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
0
Property Name
Undefined Bond Stereocenter Count
Property Value
1
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS