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CID 47244641

PubChem CID
47244641
Structure
CID 47244641_small.png
Molecular Formula
Status
Non-live
Molecular Weight
274.36 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47244641.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-butan-2-yl-1-propanoyl-2,3-dihydroindole-5-carboxamide

2.1.2 InChI

InChI=1S/C16H22N2O2/c1-4-11(3)17-16(20)13-6-7-14-12(10-13)8-9-18(14)15(19)5-2/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,17,20)

2.1.3 InChIKey

AHCOZMZLKYLARL-UHFFFAOYSA-N

2.1.4 SMILES

CCC(C)NC(=O)C1=CC2=C(C=C1)N(CC2)C(=O)CC

2.2 Molecular Formula

C16H22N2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
274.36 g/mol
Property Name
XLogP3-AA
Property Value
2.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
274.168127949 g/mol
Property Name
Monoisotopic Mass
Property Value
274.168127949 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.4 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
369
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
1
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