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CID 23646008

PubChem CID
23646008
Structure
CID 23646008_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
397.5 g/mol
Dates
  • Create:
    2008-01-19

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 23646008.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3Z)-6-(1,2-dihydrotriazol-3-yl)-3-[5-(piperidin-1-ylmethyl)indol-2-ylidene]indazole

2.1.2 InChI

InChI=1S/C23H23N7/c1-2-9-29(10-3-1)15-16-4-7-20-17(12-16)13-22(25-20)23-19-6-5-18(14-21(19)26-27-23)30-11-8-24-28-30/h4-8,11-14,24,28H,1-3,9-10,15H2/b23-22-

2.1.3 InChIKey

NHKVYYCGKPFKOW-FCQUAONHSA-N

2.1.4 SMILES

Isomeric SMILES
C1CCN(CC1)CC2=CC3=C/C(=C/4\C5=C(C=C(C=C5)N6C=CNN6)N=N4)/N=C3C=C2

2.2 Molecular Formula

C23H23N7

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
397.5 g/mol
Property Name
XLogP3-AA
Property Value
4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
397.20149376 g/mol
Property Name
Monoisotopic Mass
Property Value
397.20149376 g/mol
Property Name
Topological Polar Surface Area
Property Value
67.6A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
929
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
0
Property Name
Defined Bond Stereocenter Count
Property Value
1
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