[(E)-1-cyano-2-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethenyl]phosphonic acid;(E)-2-diethoxyphosphoryl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile

C44H40F6N4O6P2 — CID 158119936

IUPAC[(E)-1-cyano-2-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethenyl]phosphonic acid;(E)-2-diethoxyphosphoryl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile
SMILESCCOP(=O)(OCC)/C(C#N)=C/c1cn(Cc2cc(C)cc(C(F)(F)F)c2)c2ccccc12.Cc1cc(Cn2cc(/C=C(\C#N)P(=O)(O)O)c3ccccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C24H24F3N2O3P.C20H16F3N2O3P/c1-4-31-33(30,32-5-2)21(14-28)13-19-16-29(23-9-7-6-8-22(19)23)15-18-10-17(3)11-20(12-18)24(25,26)27;1-13-6-14(8-16(7-13)20(21,22)23)11-25-12-15(9-17(10-24)29(26,27)28)18-4-2-3-5-19(18)25/h6-13,16H,4-5,15H2,1-3H3;2-9,12H,11H2,1H3,(H2,26,27,28)/b21-13+;17-9+
InChIKeyFRMFEWPTKPENHW-RZDTYFTASA-N
MW896.76 g/mol
LogP12.21
Rot. Bonds12

About [(E)-1-cyano-2-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethenyl]phosphonic acid;(E)-2-diethoxyphosphoryl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile

[(E)-1-cyano-2-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethenyl]phosphonic acid;(E)-2-diethoxyphosphoryl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile (PubChem CID 158119936) has the molecular formula C44H40F6N4O6P2 and a molecular weight of 896.76 g/mol. Its IUPAC name is [(E)-1-cyano-2-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethenyl]phosphonic acid;(E)-2-diethoxyphosphoryl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name[(E)-1-cyano-2-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethenyl]phosphonic acid;(E)-2-diethoxyphosphoryl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile
PubChem CID158119936
Molecular FormulaC44H40F6N4O6P2
Molecular Weight896.76 g/mol
Exact Mass896.23
IUPAC Name[(E)-1-cyano-2-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethenyl]phosphonic acid;(E)-2-diethoxyphosphoryl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile
SMILESCCOP(=O)(OCC)/C(C#N)=C/c1cn(Cc2cc(C)cc(C(F)(F)F)c2)c2ccccc12.Cc1cc(Cn2cc(/C=C(\C#N)P(=O)(O)O)c3ccccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C24H24F3N2O3P.C20H16F3N2O3P/c1-4-31-33(30,32-5-2)21(14-28)13-19-16-29(23-9-7-6-8-22(19)23)15-18-10-17(3)11-20(12-18)24(25,26)27;1-13-6-14(8-16(7-13)20(21,22)23)11-25-12-15(9-17(10-24)29(26,27)28)18-4-2-3-5-19(18)25/h6-13,16H,4-5,15H2,1-3H3;2-9,12H,11H2,1H3,(H2,26,27,28)/b21-13+;17-9+
InChIKeyFRMFEWPTKPENHW-RZDTYFTASA-N
XLogP12.21
TPSA150.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.76
LogP ≤ 512.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-cyano-2-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethenyl]phosphonic acid;(E)-2-diethoxyphosphoryl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile?
The IUPAC name of [(E)-1-cyano-2-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethenyl]phosphonic acid;(E)-2-diethoxyphosphoryl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile (CID 158119936) is [(E)-1-cyano-2-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethenyl]phosphonic acid;(E)-2-diethoxyphosphoryl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile.
What is the SMILES notation for [(E)-1-cyano-2-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethenyl]phosphonic acid;(E)-2-diethoxyphosphoryl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile?
The canonical SMILES for [(E)-1-cyano-2-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethenyl]phosphonic acid;(E)-2-diethoxyphosphoryl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile is CCOP(=O)(OCC)/C(C#N)=C/c1cn(Cc2cc(C)cc(C(F)(F)F)c2)c2ccccc12.Cc1cc(Cn2cc(/C=C(\C#N)P(=O)(O)O)c3ccccc32)cc(C(F)(F)F)c1.
What is the InChIKey of [(E)-1-cyano-2-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethenyl]phosphonic acid;(E)-2-diethoxyphosphoryl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile?
The InChIKey is FRMFEWPTKPENHW-RZDTYFTASA-N. The full InChI is InChI=1S/C24H24F3N2O3P.C20H16F3N2O3P/c1-4-31-33(30,32-5-2)21(14-28)13-19-16-29(23-9-7-6-8-22(19)23)15-18-10-17(3)11-20(12-18)24(25,26)27;1-13-6-14(8-16(7-13)20(21,22)23)11-25-12-15(9-17(10-24)29(26,27)28)18-4-2-3-5-19(18)25/h6-13,16H,4-5,15H2,1-3H3;2-9,12H,11H2,1H3,(H2,26,27,28)/b21-13+;17-9+.
What are the key properties of [(E)-1-cyano-2-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethenyl]phosphonic acid;(E)-2-diethoxyphosphoryl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile?
[(E)-1-cyano-2-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethenyl]phosphonic acid;(E)-2-diethoxyphosphoryl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile has a molecular weight of 896.76 g/mol, XLogP of 12.21, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-cyano-2-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethenyl]phosphonic acid;(E)-2-diethoxyphosphoryl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 158119936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).