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CID 45938765

PubChem CID
45938765
Structure
CID 45938765_small.png
Molecular Formula
Status
Non-live
Molecular Weight
533.7 g/mol
Dates
  • Create:
    2010-06-22

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45938765.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)naphthalene-1-carboxamide

2.1.2 InChI

InChI=1S/C34H35N3O3/c1-25-14-16-26(17-15-25)23-36(19-18-28-22-35-32-13-6-5-11-30(28)32)33(38)24-37(20-21-40-2)34(39)31-12-7-9-27-8-3-4-10-29(27)31/h3-17,22,35H,18-21,23-24H2,1-2H3

2.1.3 InChIKey

HSNIUBRPOYQBIO-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC=C(C=C1)CN(CCC2=CNC3=CC=CC=C32)C(=O)CN(CCOC)C(=O)C4=CC=CC5=CC=CC=C54

2.2 Molecular Formula

C34H35N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
533.7 g/mol
Property Name
XLogP3-AA
Property Value
6
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
11
Property Name
Exact Mass
Property Value
533.26784199 g/mol
Property Name
Monoisotopic Mass
Property Value
533.26784199 g/mol
Property Name
Topological Polar Surface Area
Property Value
65.6 A^2
Property Name
Heavy Atom Count
Property Value
40
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
812
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