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CID 41613760

PubChem CID
41613760
Structure
CID 41613760_small.png
Molecular Formula
Status
Non-live
Molecular Weight
385.4 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 41613760.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-4-nitrobenzamide

2.1.2 InChI

InChI=1S/C23H19N3O3/c27-23(17-10-12-18(13-11-17)26(28)29)25-14-20(16-6-2-1-3-7-16)21-15-24-22-9-5-4-8-19(21)22/h1-13,15,20,24H,14H2,(H,25,27)/t20-/m0/s1

2.1.3 InChIKey

YAAWDXGHDLATQL-FQEVSTJZSA-N

2.1.4 SMILES

C1=CC=C(C=C1)[C@H](CNC(=O)C2=CC=C(C=C2)[N+](=O)[O-])C3=CNC4=CC=CC=C43

2.2 Molecular Formula

C23H19N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
385.4 g/mol
Property Name
XLogP3-AA
Property Value
4.6
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
385.14264148 g/mol
Property Name
Monoisotopic Mass
Property Value
385.14264148 g/mol
Property Name
Topological Polar Surface Area
Property Value
90.7 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
564
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
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