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CID 31894878

PubChem CID
31894878
Structure
CID 31894878_small.png
Molecular Formula
Status
Non-live
Molecular Weight
380.5 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 31894878.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[(2S)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]acetamide

2.1.2 InChI

InChI=1S/C23H26FN3O/c1-16-19(20-13-18(24)9-10-21(20)26-16)14-23(28)25-15-22(27-11-5-6-12-27)17-7-3-2-4-8-17/h2-4,7-10,13,22,26H,5-6,11-12,14-15H2,1H3,(H,25,28)/p+1/t22-/m1/s1

2.1.3 InChIKey

LICSFZVQSLREQG-JOCHJYFZSA-O

2.1.4 SMILES

CC1=C(C2=C(N1)C=CC(=C2)F)CC(=O)NC[C@H](C3=CC=CC=C3)[NH+]4CCCC4

2.2 Molecular Formula

C23H27FN3O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
380.5 g/mol
Property Name
XLogP3-AA
Property Value
3.8
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
6
Property Name
Exact Mass
Property Value
380.21381566 g/mol
Property Name
Monoisotopic Mass
Property Value
380.21381566 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.3 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
518
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