An official website of the United States government

CID 41057959

PubChem CID
41057959
Structure
CID 41057959_small.png
Molecular Formula
Status
Non-live
Molecular Weight
439.5 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 41057959.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(3S)-2'-amino-3'-methoxycarbonyl-1,7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-6'-yl]ethyl-dimethylazanium

2.1.2 InChI

InChI=1S/C23H26N4O5/c1-13-12-16-17(20(28)27(13)11-10-25(2)3)23(18(19(24)32-16)21(29)31-5)14-8-6-7-9-15(14)26(4)22(23)30/h6-9,12H,10-11,24H2,1-5H3/p+1/t23-/m0/s1

2.1.3 InChIKey

ZUYKACVALMJBLW-QHCPKHFHSA-O

2.1.4 SMILES

CC1=CC2=C(C(=O)N1CC[NH+](C)C)[C@@]3(C4=CC=CC=C4N(C3=O)C)C(=C(O2)N)C(=O)OC

2.2 Molecular Formula

C23H27N4O5+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
439.5 g/mol
Property Name
XLogP3-AA
Property Value
0.9
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
439.19814497 g/mol
Property Name
Monoisotopic Mass
Property Value
439.19814497 g/mol
Property Name
Topological Polar Surface Area
Property Value
107 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
965
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