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CID 44748012

PubChem CID
44748012
Structure
CID 44748012_small.png
Molecular Formula
Status
Non-live
Molecular Weight
534.6 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44748012.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-(3,4,5-trimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-4-carboxamide

2.1.2 InChI

InChI=1S/C30H38N4O5/c1-19-6-5-7-22-20(16-33-26(19)22)8-11-32-28(35)23-17-34(18-30(23)9-12-31-13-10-30)29(36)21-14-24(37-2)27(39-4)25(15-21)38-3/h5-7,14-16,23,31,33H,8-13,17-18H2,1-4H3,(H,32,35)

2.1.3 InChIKey

XUXUCTPXVFPADM-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C2C(=CC=C1)C(=CN2)CCNC(=O)C3CN(CC34CCNCC4)C(=O)C5=CC(=C(C(=C5)OC)OC)OC

2.2 Molecular Formula

C30H38N4O5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
534.6 g/mol
Property Name
XLogP3-AA
Property Value
3
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
534.28422033 g/mol
Property Name
Monoisotopic Mass
Property Value
534.28422033 g/mol
Property Name
Topological Polar Surface Area
Property Value
105 A^2
Property Name
Heavy Atom Count
Property Value
39
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
837
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