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CID 40458049

PubChem CID
40458049
Structure
CID 40458049_small.png
Molecular Formula
Status
Non-live
Molecular Weight
313.4 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40458049.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C18H22N2O3/c1-3-4-9-15-17-13(12-7-5-6-8-14(12)19-17)10-16(18(22)23)20(15)11(2)21/h5-8,15-16,19H,3-4,9-10H2,1-2H3,(H,22,23)/p-1/t15-,16+/m1/s1

2.1.3 InChIKey

SCCFPAMTAIFDLY-CVEARBPZSA-M

2.1.4 SMILES

CCCC[C@@H]1C2=C(C[C@H](N1C(=O)C)C(=O)[O-])C3=CC=CC=C3N2

2.2 Molecular Formula

C18H21N2O3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
313.4 g/mol
Property Name
XLogP3-AA
Property Value
3.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
313.15521754 g/mol
Property Name
Monoisotopic Mass
Property Value
313.15521754 g/mol
Property Name
Topological Polar Surface Area
Property Value
76.2 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
462
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