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CID 52382891

PubChem CID
52382891
Structure
CID 52382891_small.png
Molecular Formula
Status
Non-live
Molecular Weight
405.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52382891.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,3R)-2-acetyl-1-[4-(diethylazaniumyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

2.1.2 InChI

InChI=1S/C24H27N3O3/c1-4-26(5-2)17-12-10-16(11-13-17)23-22-19(18-8-6-7-9-20(18)25-22)14-21(24(29)30)27(23)15(3)28/h6-13,21,23,25H,4-5,14H2,1-3H3,(H,29,30)/t21-,23+/m1/s1

2.1.3 InChIKey

XOWSUJVGLNYDSE-GGAORHGYSA-N

2.1.4 SMILES

CC[NH+](CC)C1=CC=C(C=C1)[C@H]2C3=C(C[C@@H](N2C(=O)C)C(=O)[O-])C4=CC=CC=C4N3

2.2 Molecular Formula

C24H27N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
405.5 g/mol
Property Name
XLogP3-AA
Property Value
4.2
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
4
Property Name
Exact Mass
Property Value
405.20524173 g/mol
Property Name
Monoisotopic Mass
Property Value
405.20524173 g/mol
Property Name
Topological Polar Surface Area
Property Value
80.7A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
624
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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