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STOCK3S-95613,,, :Molecular Weight497.54178 [g/mol]Molecular Formula

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摘 要:STOCK3S-95613,,, :Molecular Weight497.54178 [g/mol]Molecular FormulaC29H27N3O5XLogP4.4H-Bond Donor1H-Bond Acceptor6Rotatable Bond Count8Tautomer Count3Exact Mass497.195071MonoIsotopic Mass497.195071Topological Polar Surface Area93.8Heavy Atom Count
[Synonyms]
STOCK3S-95613


Properties Computed from Structure:Molecular Weight497.54178 [g/mol]Molecular FormulaC29H27N3O5XLogP4.4H-Bond Donor1H-Bond Acceptor6Rotatable Bond Count8Tautomer Count3Exact Mass497.195071MonoIsotopic Mass497.195071Topological Polar Surface Area93.8Heavy Atom Count37Formal Charge0Complexity891Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count1Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: (5Z)-5-[[1-[3-(2,
5-dimethylphenoxy)propyl]indol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,
3-diazinane-2,4,6-trione
Canonical SMILES: CC1=CC(=C(C=C1)C)OCCCN2C=C(C3=CC=CC=C32)C=C4C(=O)NC(=O)N(C4=O)CC5=CC=CO5
Isomeric SMILES: CC1=CC(=C(C=C1)C)OCCCN2C=C(C3=CC=CC=C32)\C=C/4\C(=O)NC(=O)N(C4=O)CC5=CC=
CO5
InChI: InChI=1/C29H27N3O5/c1-19-10-11-20(2)26(15-19)37-14-6-12-31-17-21(23-8-3-
4-9-25(23)31)16-24-27(33)30-29(35)32(28(24)34)18-22-7-5-13-36-22/h3-5,
7-11,13,15-17H,6,12,14,18H2,1-2H3,(H,30,33,35)/b24-16-/f/h30H


Compound Info:CID: 1619441  Create Date: 2005-07-12
Related Compounds:
Same, Connectivity: 2 Links

Similar Compounds: 231 Links


Substance Info:Substances: 3 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 9671660 - External ID: 1619441

Substance Vendors: 2 Links
   Ambinter ( 1 )
SID: 28369642 - External ID: STOCK3S-95613
   ChemSpider ( 1 )
SID: 32500780 - External ID: 1300945

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID1619441Molecular Weight497.54178 [g/mol]Molecular FormulaC29H27N3O5XLogP4.4H-Bond Donor1H-Bond Acceptor6  Links
Chemical Structure Search

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[Structure]
STOCK3S-95613,,,   :Molecular Weight497.54178 [g/mol]Molecular Formula

[ Properties Computed from Structure]
Molecular Weight497.54178 [g/mol]
Molecular FormulaC29H27N3O5
XLogP4.4
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count8
Tautomer Count3
Exact Mass497.195071
MonoIsotopic Mass497.195071
Topological Polar Surface Area93.8
Heavy Atom Count37
Formal Charge0
Complexity891
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (5Z)-5-[[1-[3-(2,
5-dimethylphenoxy)propyl]indol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,
3-diazinane-2,4,6-trione
Canonical SMILES: CC1=CC(=C(C=C1)C)OCCCN2C=C(C3=CC=CC=C32)C=C4C(=O)NC(=O)N(C4=O)CC5=CC=CO5
Isomeric SMILES: CC1=CC(=C(C=C1)C)OCCCN2C=C(C3=CC=CC=C32)\C=C/4\C(=O)NC(=O)N(C4=O)CC5=CC=
CO5
InChI: InChI=1/C29H27N3O5/c1-19-10-11-20(2)26(15-19)37-14-6-12-31-17-21(23-8-3-
4-9-25(23)31)16-24-27(33)30-29(35)32(28(24)34)18-22-7-5-13-36-22/h3-5,
7-11,13,15-17H,6,12,14,18H2,1-2H3,(H,30,33,35)/b24-16-/f/h30H

 
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