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CID 28337148

PubChem CID
28337148
Structure
CID 28337148_small.png
Molecular Formula
Status
Non-live
Molecular Weight
260.31 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28337148.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-oxo-4-(1-propan-2-yl-2,3-dihydroindol-5-yl)butanoate

2.1.2 InChI

InChI=1S/C15H19NO3/c1-10(2)16-8-7-11-9-12(3-4-13(11)16)14(17)5-6-15(18)19/h3-4,9-10H,5-8H2,1-2H3,(H,18,19)/p-1

2.1.3 InChIKey

XLPGRYGUKBJBOX-UHFFFAOYSA-M

2.1.4 SMILES

CC(C)N1CCC2=C1C=CC(=C2)C(=O)CCC(=O)[O-]

2.2 Molecular Formula

C15H18NO3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
260.31 g/mol
Property Name
XLogP3-AA
Property Value
2.6
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
260.12866844 g/mol
Property Name
Monoisotopic Mass
Property Value
260.12866844 g/mol
Property Name
Topological Polar Surface Area
Property Value
60.4 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
348
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
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS