(E)-2-cyano-3-[7-fluoro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid

C21H14F4N2O2 — CID 159109727

IUPAC(E)-2-cyano-3-[7-fluoro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid
SMILESCc1cc(Cn2cc(/C=C(\C#N)C(=O)O)c3cccc(F)c32)cc(C(F)(F)F)c1
InChIInChI=1S/C21H14F4N2O2/c1-12-5-13(7-16(6-12)21(23,24)25)10-27-11-15(8-14(9-26)20(28)29)17-3-2-4-18(22)19(17)27/h2-8,11H,10H2,1H3,(H,28,29)/b14-8+
InChIKeyXGRGHWTUOSSYNE-RIYZIHGNSA-N
MW402.35 g/mol
LogP5.15
Rot. Bonds4

About (E)-2-cyano-3-[7-fluoro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid

(E)-2-cyano-3-[7-fluoro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid (PubChem CID 159109727) has the molecular formula C21H14F4N2O2 and a molecular weight of 402.35 g/mol. Its IUPAC name is (E)-2-cyano-3-[7-fluoro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[7-fluoro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid
PubChem CID159109727
Molecular FormulaC21H14F4N2O2
Molecular Weight402.35 g/mol
Exact Mass402.10
IUPAC Name(E)-2-cyano-3-[7-fluoro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid
SMILESCc1cc(Cn2cc(/C=C(\C#N)C(=O)O)c3cccc(F)c32)cc(C(F)(F)F)c1
InChIInChI=1S/C21H14F4N2O2/c1-12-5-13(7-16(6-12)21(23,24)25)10-27-11-15(8-14(9-26)20(28)29)17-3-2-4-18(22)19(17)27/h2-8,11H,10H2,1H3,(H,28,29)/b14-8+
InChIKeyXGRGHWTUOSSYNE-RIYZIHGNSA-N
XLogP5.15
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.35
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-2-cyano-3-[7-fluoro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[7-fluoro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid (CID 159109727) is (E)-2-cyano-3-[7-fluoro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[7-fluoro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[7-fluoro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid is Cc1cc(Cn2cc(/C=C(\C#N)C(=O)O)c3cccc(F)c32)cc(C(F)(F)F)c1.
What is the InChIKey of (E)-2-cyano-3-[7-fluoro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid?
The InChIKey is XGRGHWTUOSSYNE-RIYZIHGNSA-N. The full InChI is InChI=1S/C21H14F4N2O2/c1-12-5-13(7-16(6-12)21(23,24)25)10-27-11-15(8-14(9-26)20(28)29)17-3-2-4-18(22)19(17)27/h2-8,11H,10H2,1H3,(H,28,29)/b14-8+.
What are the key properties of (E)-2-cyano-3-[7-fluoro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid?
(E)-2-cyano-3-[7-fluoro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid has a molecular weight of 402.35 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[7-fluoro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 159109727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).