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CID 41614070

PubChem CID
41614070
Structure
CID 41614070_small.png
Molecular Formula
Status
Non-live
Molecular Weight
473.6 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 41614070.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-4-pyrrolidin-1-ylsulfonylbenzamide

2.1.2 InChI

InChI=1S/C27H27N3O3S/c31-27(21-12-14-22(15-13-21)34(32,33)30-16-6-7-17-30)29-18-24(20-8-2-1-3-9-20)25-19-28-26-11-5-4-10-23(25)26/h1-5,8-15,19,24,28H,6-7,16-18H2,(H,29,31)/t24-/m1/s1

2.1.3 InChIKey

JGRBEWVJQHOFNH-XMMPIXPASA-N

2.1.4 SMILES

C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NC[C@H](C3=CC=CC=C3)C4=CNC5=CC=CC=C54

2.2 Molecular Formula

C27H27N3O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
473.6 g/mol
Property Name
XLogP3-AA
Property Value
4.4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
473.17731291 g/mol
Property Name
Monoisotopic Mass
Property Value
473.17731291 g/mol
Property Name
Topological Polar Surface Area
Property Value
90.7 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
777
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