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CID 44774276

PubChem CID
44774276
Structure
CID 44774276_small.png
Molecular Formula
Status
Non-live
Molecular Weight
431.0 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44774276.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-chloro-N-[2-[1-[(2,5-dimethylphenyl)methyl]-5-methylindol-3-yl]ethyl]benzamide

2.1.2 InChI

InChI=1S/C27H27ClN2O/c1-18-4-6-20(3)23(14-18)17-30-16-22(25-15-19(2)5-11-26(25)30)12-13-29-27(31)21-7-9-24(28)10-8-21/h4-11,14-16H,12-13,17H2,1-3H3,(H,29,31)

2.1.3 InChIKey

MMYSDHIRZZXAGN-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC(=C(C=C1)C)CN2C=C(C3=C2C=CC(=C3)C)CCNC(=O)C4=CC=C(C=C4)Cl

2.2 Molecular Formula

C27H27ClN2O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
431.0 g/mol
Property Name
XLogP3-AA
Property Value
6.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
430.1811912 g/mol
Property Name
Monoisotopic Mass
Property Value
430.1811912 g/mol
Property Name
Topological Polar Surface Area
Property Value
34 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
590
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