CID 45014623
PubChem CID
45014623
Structure
Molecular Formula
Status
Non-live
Molecular Weight
513.6 g/mol
Dates
- Create:2010-03-26
Chemical Structure Depiction
N-(4-methoxyphenyl)-2-[5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]acetamide
InChI=1S/C28H27N5O3S/c1-19-16-20-8-6-7-11-24(20)32(19)27(35)18-37-28-31-30-25(33(28)22-9-4-3-5-10-22)17-26(34)29-21-12-14-23(36-2)15-13-21/h3-15,19H,16-18H2,1-2H3,(H,29,34)
WWOWLYZUQYDLCC-UHFFFAOYSA-N
CC1CC2=CC=CC=C2N1C(=O)CSC3=NN=C(N3C4=CC=CC=C4)CC(=O)NC5=CC=C(C=C5)OC
C28H27N5O3S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
513.6 g/mol
Property Name
XLogP3-AA
Property Value
4.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
513.18346091 g/mol
Property Name
Monoisotopic Mass
Property Value
513.18346091 g/mol
Property Name
Topological Polar Surface Area
Property Value
115 A^2
Property Name
Heavy Atom Count
Property Value
37
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
773
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