ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-fluoroindol-3-yl]-2-cyanoprop-2-enoate

C23H15F7N2O2 — CID 137384902

IUPACethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-fluoroindol-3-yl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc(F)c12
InChIInChI=1S/C23H15F7N2O2/c1-2-34-21(33)14(10-31)8-15-12-32(19-5-3-4-18(24)20(15)19)11-13-6-16(22(25,26)27)9-17(7-13)23(28,29)30/h3-9,12H,2,11H2,1H3/b14-8+
InChIKeyQECIMXORQIMJMH-RIYZIHGNSA-N
MW484.37 g/mol
LogP6.34
Rot. Bonds5

About ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-fluoroindol-3-yl]-2-cyanoprop-2-enoate

ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-fluoroindol-3-yl]-2-cyanoprop-2-enoate (PubChem CID 137384902) has the molecular formula C23H15F7N2O2 and a molecular weight of 484.37 g/mol. Its IUPAC name is ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-fluoroindol-3-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-fluoroindol-3-yl]-2-cyanoprop-2-enoate
PubChem CID137384902
Molecular FormulaC23H15F7N2O2
Molecular Weight484.37 g/mol
Exact Mass484.10
IUPAC Nameethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-fluoroindol-3-yl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc(F)c12
InChIInChI=1S/C23H15F7N2O2/c1-2-34-21(33)14(10-31)8-15-12-32(19-5-3-4-18(24)20(15)19)11-13-6-16(22(25,26)27)9-17(7-13)23(28,29)30/h3-9,12H,2,11H2,1H3/b14-8+
InChIKeyQECIMXORQIMJMH-RIYZIHGNSA-N
XLogP6.34
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.37
LogP ≤ 56.34
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-fluoroindol-3-yl]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-fluoroindol-3-yl]-2-cyanoprop-2-enoate (CID 137384902) is ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-fluoroindol-3-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-fluoroindol-3-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-fluoroindol-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)c2cccc(F)c12.
What is the InChIKey of ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-fluoroindol-3-yl]-2-cyanoprop-2-enoate?
The InChIKey is QECIMXORQIMJMH-RIYZIHGNSA-N. The full InChI is InChI=1S/C23H15F7N2O2/c1-2-34-21(33)14(10-31)8-15-12-32(19-5-3-4-18(24)20(15)19)11-13-6-16(22(25,26)27)9-17(7-13)23(28,29)30/h3-9,12H,2,11H2,1H3/b14-8+.
What are the key properties of ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-fluoroindol-3-yl]-2-cyanoprop-2-enoate?
ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-fluoroindol-3-yl]-2-cyanoprop-2-enoate has a molecular weight of 484.37 g/mol, XLogP of 6.34, 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]-4-fluoroindol-3-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 137384902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).