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CID 28336905

PubChem CID
28336905
Structure
CID 28336905_small.png
Molecular Formula
Status
Non-live
Molecular Weight
286.30 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28336905.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]-4-oxobutanoate

2.1.2 InChI

InChI=1S/C16H17NO4/c18-14(5-6-15(19)20)12-3-4-13-11(9-12)7-8-17(13)16(21)10-1-2-10/h3-4,9-10H,1-2,5-8H2,(H,19,20)/p-1

2.1.3 InChIKey

OAQXERUWOVNETO-UHFFFAOYSA-M

2.1.4 SMILES

C1CC1C(=O)N2CCC3=C2C=CC(=C3)C(=O)CCC(=O)[O-]

2.2 Molecular Formula

C16H16NO4-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
286.30 g/mol
Property Name
XLogP3-AA
Property Value
1.5
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
286.10793299 g/mol
Property Name
Monoisotopic Mass
Property Value
286.10793299 g/mol
Property Name
Topological Polar Surface Area
Property Value
77.5 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
452
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