(Z)-4-[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid

C20H13F4NO4 — CID 86302459

IUPAC(Z)-4-[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc(F)cc12
InChIInChI=1S/C20H13F4NO4/c21-13-5-6-16-14(7-13)15(17(26)8-18(27)19(28)29)10-25(16)9-11-1-3-12(4-2-11)20(22,23)24/h1-8,10,26H,9H2,(H,28,29)/b17-8-
InChIKeyJVEZWIJRRRBUIR-IUXPMGMMSA-N
MW407.32 g/mol
LogP4.40
Rot. Bonds5

About (Z)-4-[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 86302459) has the molecular formula C20H13F4NO4 and a molecular weight of 407.32 g/mol. Its IUPAC name is (Z)-4-[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID86302459
Molecular FormulaC20H13F4NO4
Molecular Weight407.32 g/mol
Exact Mass407.08
IUPAC Name(Z)-4-[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc(F)cc12
InChIInChI=1S/C20H13F4NO4/c21-13-5-6-16-14(7-13)15(17(26)8-18(27)19(28)29)10-25(16)9-11-1-3-12(4-2-11)20(22,23)24/h1-8,10,26H,9H2,(H,28,29)/b17-8-
InChIKeyJVEZWIJRRRBUIR-IUXPMGMMSA-N
XLogP4.40
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_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 (Z)-4-[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 86302459) is (Z)-4-[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc(F)cc12.
What is the InChIKey of (Z)-4-[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is JVEZWIJRRRBUIR-IUXPMGMMSA-N. The full InChI is InChI=1S/C20H13F4NO4/c21-13-5-6-16-14(7-13)15(17(26)8-18(27)19(28)29)10-25(16)9-11-1-3-12(4-2-11)20(22,23)24/h1-8,10,26H,9H2,(H,28,29)/b17-8-.
What are the key properties of (Z)-4-[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 407.32 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 86302459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).