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CID 42343935

PubChem CID
42343935
Structure
CID 42343935_small.png
Molecular Formula
Status
Non-live
Molecular Weight
465.6 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42343935.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-(1H-indol-3-yl)ethyl]-3-[(2R)-5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl]propanamide

2.1.2 InChI

InChI=1S/C30H31N3O2/c34-28(31-19-16-25-21-32-27-9-5-4-8-26(25)27)14-17-30(18-15-29(35)33-30)20-22-10-12-24(13-11-22)23-6-2-1-3-7-23/h1-13,21,32H,14-20H2,(H,31,34)(H,33,35)/t30-/m0/s1

2.1.3 InChIKey

LVXVUXIFLZROJJ-PMERELPUSA-N

2.1.4 SMILES

C1C[C@@](NC1=O)(CCC(=O)NCCC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)C5=CC=CC=C5

2.2 Molecular Formula

C30H31N3O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
465.6 g/mol
Property Name
XLogP3-AA
Property Value
4.8
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
465.24162724 g/mol
Property Name
Monoisotopic Mass
Property Value
465.24162724 g/mol
Property Name
Topological Polar Surface Area
Property Value
74 A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
712
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