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CID 51922469

PubChem CID
51922469
Structure
CID 51922469_small.png
Molecular Formula
Status
Non-live
Molecular Weight
437.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51922469.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

2.1.2 InChI

InChI=1S/C27H22N2O4/c30-26(31)23-13-20-19-11-5-6-12-22(19)28-24(20)25(29-23)27(32)33-14-21-17-9-3-1-7-15(17)16-8-2-4-10-18(16)21/h1-12,21,23,25,28-29H,13-14H2,(H,30,31)/p-1/t23-,25+/m1/s1

2.1.3 InChIKey

JDCQBHAAIOTCHZ-NOZRDPDXSA-M

2.1.4 SMILES

C1[C@@H](N[C@@H](C2=C1C3=CC=CC=C3N2)C(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46)C(=O)[O-]

2.2 Molecular Formula

C27H21N2O4-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
437.5 g/mol
Property Name
XLogP3-AA
Property Value
2.7
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
437.15013216 g/mol
Property Name
Monoisotopic Mass
Property Value
437.15013216 g/mol
Property Name
Topological Polar Surface Area
Property Value
94.3 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
731
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