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CID 39163800

PubChem CID
39163800
Structure
CID 39163800_small.png
Molecular Formula
Status
Non-live
Molecular Weight
265.3 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39163800.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(2S)-2-methyl-2,3-dihydro-1H-indol-5-yl]-3-phenylpropan-1-one

2.1.2 InChI

InChI=1S/C18H19NO/c1-13-11-16-12-15(8-9-17(16)19-13)18(20)10-7-14-5-3-2-4-6-14/h2-6,8-9,12-13,19H,7,10-11H2,1H3/t13-/m0/s1

2.1.3 InChIKey

IMTYDQVWGXSRCP-ZDUSSCGKSA-N

2.1.4 SMILES

C[C@H]1CC2=C(N1)C=CC(=C2)C(=O)CCC3=CC=CC=C3

2.2 Molecular Formula

C18H19NO

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
265.3 g/mol
Property Name
XLogP3-AA
Property Value
3.9
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
265.146664230 g/mol
Property Name
Monoisotopic Mass
Property Value
265.146664230 g/mol
Property Name
Topological Polar Surface Area
Property Value
29.1 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
334
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