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CID 40553544

PubChem CID
40553544
Structure
CID 40553544_small.png
Molecular Formula
Status
Non-live
Molecular Weight
203.28 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40553544.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-1-(2,3-dihydroindol-1-yl)-2-methylbutan-1-one

2.1.2 InChI

InChI=1S/C13H17NO/c1-3-10(2)13(15)14-9-8-11-6-4-5-7-12(11)14/h4-7,10H,3,8-9H2,1-2H3/t10-/m0/s1

2.1.3 InChIKey

BFCOYJRKVRCWMC-JTQLQIEISA-N

2.1.4 SMILES

CC[C@H](C)C(=O)N1CCC2=CC=CC=C21

2.2 Molecular Formula

C13H17NO

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
203.28 g/mol
Property Name
XLogP3-AA
Property Value
2.7
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
203.131014166 g/mol
Property Name
Monoisotopic Mass
Property Value
203.131014166 g/mol
Property Name
Topological Polar Surface Area
Property Value
20.3 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
239
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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