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CID 51717408

PubChem CID
51717408
Structure
CID 51717408_small.png
Molecular Formula
Status
Non-live
Molecular Weight
427.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51717408.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

dimethyl-[(1S)-2-[(2R)-1'-methyl-2',4-dioxospiro[1H-quinazoline-2,3'-indole]-3-yl]-1-phenylethyl]azanium

2.1.2 InChI

InChI=1S/C26H26N4O2/c1-28(2)23(18-11-5-4-6-12-18)17-30-24(31)19-13-7-9-15-21(19)27-26(30)20-14-8-10-16-22(20)29(3)25(26)32/h4-16,23,27H,17H2,1-3H3/p+1/t23-,26-/m1/s1

2.1.3 InChIKey

ZUMVUJUNFASJBG-ZEQKJWHPSA-O

2.1.4 SMILES

CN1C2=CC=CC=C2[C@@]3(C1=O)NC4=CC=CC=C4C(=O)N3C[C@H](C5=CC=CC=C5)[NH+](C)C

2.2 Molecular Formula

C26H27N4O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
427.5 g/mol
Property Name
XLogP3-AA
Property Value
3.5
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
427.21340112 g/mol
Property Name
Monoisotopic Mass
Property Value
427.21340112 g/mol
Property Name
Topological Polar Surface Area
Property Value
57.1 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
721
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