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CID 39233153

PubChem CID
39233153
Structure
CID 39233153_small.png
Molecular Formula
Status
Non-live
Molecular Weight
279.31 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39233153.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[4-(dimethylamino)phenyl]-1H-indole-2-carboxylate

2.1.2 InChI

InChI=1S/C17H16N2O2/c1-19(2)14-6-3-11(4-7-14)12-5-8-15-13(9-12)10-16(18-15)17(20)21/h3-10,18H,1-2H3,(H,20,21)/p-1

2.1.3 InChIKey

SSZFVWATLHUWOX-UHFFFAOYSA-M

2.1.4 SMILES

CN(C)C1=CC=C(C=C1)C2=CC3=C(C=C2)NC(=C3)C(=O)[O-]

2.2 Molecular Formula

C17H15N2O2-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
279.31 g/mol
Property Name
XLogP3-AA
Property Value
4.3
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
2
Property Name
Exact Mass
Property Value
279.113352725 g/mol
Property Name
Monoisotopic Mass
Property Value
279.113352725 g/mol
Property Name
Topological Polar Surface Area
Property Value
59.2 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
371
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
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