CID 45007972
PubChem CID
45007972
Structure
Molecular Formula
Status
Non-live
Molecular Weight
406.5 g/mol
Dates
- Create:2010-03-26
Chemical Structure Depiction
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[5-(3-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
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
HUXYKKFMMMADAS-UHFFFAOYSA-N
CC1CC2=CC=CC=C2N1C(=O)CSC3=NN=C(N3C(C)C)C4=CC=CC(=C4)C
C23H26N4OS
Property Name
Property Value
Reference
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
Old substance
CONTENTS