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CID 45014623

PubChem CID
45014623
Structure
CID 45014623_small.png
Molecular Formula
Status
Non-live
Molecular Weight
513.6 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45014623.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

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)

2.1.3 InChIKey

WWOWLYZUQYDLCC-UHFFFAOYSA-N

2.1.4 SMILES

CC1CC2=CC=CC=C2N1C(=O)CSC3=NN=C(N3C4=CC=CC=C4)CC(=O)NC5=CC=C(C=C5)OC

2.2 Molecular Formula

C28H27N5O3S

3 Chemical and Physical Properties

3.1 Computed Properties

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

5 Information Sources

CONTENTS