ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoate

C23H16F6N2O2 — CID 137384910

IUPACethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C23H16F6N2O2/c1-2-33-21(32)15(11-30)9-16-13-31(20-6-4-3-5-19(16)20)12-14-7-17(22(24,25)26)10-18(8-14)23(27,28)29/h3-10,13H,2,12H2,1H3/b15-9+
InChIKeyJPDARXADBMCBEI-OQLLNIDSSA-N
MW466.38 g/mol
LogP6.20
Rot. Bonds5

About ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoate

ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoate (PubChem CID 137384910) has the molecular formula C23H16F6N2O2 and a molecular weight of 466.38 g/mol. Its IUPAC name is ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoate
PubChem CID137384910
Molecular FormulaC23H16F6N2O2
Molecular Weight466.38 g/mol
Exact Mass466.11
IUPAC Nameethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C23H16F6N2O2/c1-2-33-21(32)15(11-30)9-16-13-31(20-6-4-3-5-19(16)20)12-14-7-17(22(24,25)26)10-18(8-14)23(27,28)29/h3-10,13H,2,12H2,1H3/b15-9+
InChIKeyJPDARXADBMCBEI-OQLLNIDSSA-N
XLogP6.20
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.38
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoate (CID 137384910) is ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/c1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc12.
What is the InChIKey of ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoate?
The InChIKey is JPDARXADBMCBEI-OQLLNIDSSA-N. The full InChI is InChI=1S/C23H16F6N2O2/c1-2-33-21(32)15(11-30)9-16-13-31(20-6-4-3-5-19(16)20)12-14-7-17(22(24,25)26)10-18(8-14)23(27,28)29/h3-10,13H,2,12H2,1H3/b15-9+.
What are the key properties of ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoate?
ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoate has a molecular weight of 466.38 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 137384910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).