CID 52382891
PubChem CID
52382891
Structure
Molecular Formula
Status
Non-live
Molecular Weight
405.5 g/mol
Dates
- Create:2011-05-20
Chemical Structure Depiction
(1S,3R)-2-acetyl-1-[4-(diethylazaniumyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
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
XOWSUJVGLNYDSE-GGAORHGYSA-N
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
C24H27N3O3
Property Name
Property Value
Reference
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
Old substance
CONTENTS