ethyl 2-cyano-2-[1-methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)indol-3-yl]acetate

C20H13F13N2O2 — CID 102357874

IUPACethyl 2-cyano-2-[1-methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)indol-3-yl]acetate
SMILESCCOC(=O)C(C#N)c1c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n(C)c2ccccc12
InChIInChI=1S/C20H13F13N2O2/c1-3-37-14(36)10(8-34)12-9-6-4-5-7-11(9)35(2)13(12)15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h4-7,10H,3H2,1-2H3
InChIKeyXVCLCGXXMGTBOC-UHFFFAOYSA-N
MW560.31 g/mol
LogP6.54
Rot. Bonds8

About ethyl 2-cyano-2-[1-methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)indol-3-yl]acetate

ethyl 2-cyano-2-[1-methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)indol-3-yl]acetate (PubChem CID 102357874) has the molecular formula C20H13F13N2O2 and a molecular weight of 560.31 g/mol. Its IUPAC name is ethyl 2-cyano-2-[1-methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)indol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[1-methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)indol-3-yl]acetate
PubChem CID102357874
Molecular FormulaC20H13F13N2O2
Molecular Weight560.31 g/mol
Exact Mass560.08
IUPAC Nameethyl 2-cyano-2-[1-methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)indol-3-yl]acetate
SMILESCCOC(=O)C(C#N)c1c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n(C)c2ccccc12
InChIInChI=1S/C20H13F13N2O2/c1-3-37-14(36)10(8-34)12-9-6-4-5-7-11(9)35(2)13(12)15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h4-7,10H,3H2,1-2H3
InChIKeyXVCLCGXXMGTBOC-UHFFFAOYSA-N
XLogP6.54
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.31
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[1-methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)indol-3-yl]acetate?
The IUPAC name of ethyl 2-cyano-2-[1-methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)indol-3-yl]acetate (CID 102357874) is ethyl 2-cyano-2-[1-methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)indol-3-yl]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[1-methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)indol-3-yl]acetate?
The canonical SMILES for ethyl 2-cyano-2-[1-methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)indol-3-yl]acetate is CCOC(=O)C(C#N)c1c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n(C)c2ccccc12.
What is the InChIKey of ethyl 2-cyano-2-[1-methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)indol-3-yl]acetate?
The InChIKey is XVCLCGXXMGTBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F13N2O2/c1-3-37-14(36)10(8-34)12-9-6-4-5-7-11(9)35(2)13(12)15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h4-7,10H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-[1-methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)indol-3-yl]acetate?
ethyl 2-cyano-2-[1-methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)indol-3-yl]acetate has a molecular weight of 560.31 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[1-methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)indol-3-yl]acetate is sourced from PubChem (CID 102357874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).