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CID 39058221

PubChem CID
39058221
Structure
CID 39058221_small.png
Molecular Formula
Status
Non-live
Molecular Weight
303.4 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39058221.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3-oxobutan-2-yl]azanium

2.1.2 InChI

InChI=1S/C17H22N2O3/c1-11(20)14(18)9-12-10-19(16(21)22-17(2,3)4)15-8-6-5-7-13(12)15/h5-8,10,14H,9,18H2,1-4H3/p+1/t14-/m0/s1

2.1.3 InChIKey

KPCOGYSFKNBZNH-AWEZNQCLSA-O

2.1.4 SMILES

CC(=O)[C@H](CC1=CN(C2=CC=CC=C21)C(=O)OC(C)(C)C)[NH3+]

2.2 Molecular Formula

C17H23N2O3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
303.4 g/mol
Property Name
XLogP3-AA
Property Value
2.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
303.17086760 g/mol
Property Name
Monoisotopic Mass
Property Value
303.17086760 g/mol
Property Name
Topological Polar Surface Area
Property Value
75.9 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
430
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