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CID 45007972

PubChem CID
45007972
Structure
CID 45007972_small.png
Molecular Formula
Status
Non-live
Molecular Weight
406.5 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45007972.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[5-(3-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

2.1.2 InChI

InChI=1S/C23H26N4OS/c1-15(2)26-22(19-10-7-8-16(3)12-19)24-25-23(26)29-14-21(28)27-17(4)13-18-9-5-6-11-20(18)27/h5-12,15,17H,13-14H2,1-4H3

2.1.3 InChIKey

HUXYKKFMMMADAS-UHFFFAOYSA-N

2.1.4 SMILES

CC1CC2=CC=CC=C2N1C(=O)CSC3=NN=C(N3C(C)C)C4=CC=CC(=C4)C

2.2 Molecular Formula

C23H26N4OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
406.5 g/mol
Property Name
XLogP3-AA
Property Value
4.6
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
5
Property Name
Exact Mass
Property Value
406.18273264 g/mol
Property Name
Monoisotopic Mass
Property Value
406.18273264 g/mol
Property Name
Topological Polar Surface Area
Property Value
76.3 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
573
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
1
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