(Z)-4-hydroxy-4-[4-methoxy-1-[(2,3,4-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid

C20H14F3NO5 — CID 25193236

IUPAC(Z)-4-hydroxy-4-[4-methoxy-1-[(2,3,4-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid
SMILESCOc1cccc2c1c(/C(O)=C/C(=O)C(=O)O)cn2Cc1ccc(F)c(F)c1F
InChIInChI=1S/C20H14F3NO5/c1-29-16-4-2-3-13-17(16)11(14(25)7-15(26)20(27)28)9-24(13)8-10-5-6-12(21)19(23)18(10)22/h2-7,9,25H,8H2,1H3,(H,27,28)/b14-7-
InChIKeyNUFGDLMERZALMI-AUWJEWJLSA-N
MW405.33 g/mol
LogP3.67
Rot. Bonds6

About (Z)-4-hydroxy-4-[4-methoxy-1-[(2,3,4-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid

(Z)-4-hydroxy-4-[4-methoxy-1-[(2,3,4-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid (PubChem CID 25193236) has the molecular formula C20H14F3NO5 and a molecular weight of 405.33 g/mol. Its IUPAC name is (Z)-4-hydroxy-4-[4-methoxy-1-[(2,3,4-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-hydroxy-4-[4-methoxy-1-[(2,3,4-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid
PubChem CID25193236
Molecular FormulaC20H14F3NO5
Molecular Weight405.33 g/mol
Exact Mass405.08
IUPAC Name(Z)-4-hydroxy-4-[4-methoxy-1-[(2,3,4-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid
SMILESCOc1cccc2c1c(/C(O)=C/C(=O)C(=O)O)cn2Cc1ccc(F)c(F)c1F
InChIInChI=1S/C20H14F3NO5/c1-29-16-4-2-3-13-17(16)11(14(25)7-15(26)20(27)28)9-24(13)8-10-5-6-12(21)19(23)18(10)22/h2-7,9,25H,8H2,1H3,(H,27,28)/b14-7-
InChIKeyNUFGDLMERZALMI-AUWJEWJLSA-N
XLogP3.67
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-hydroxy-4-[4-methoxy-1-[(2,3,4-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-hydroxy-4-[4-methoxy-1-[(2,3,4-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid (CID 25193236) is (Z)-4-hydroxy-4-[4-methoxy-1-[(2,3,4-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-hydroxy-4-[4-methoxy-1-[(2,3,4-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-hydroxy-4-[4-methoxy-1-[(2,3,4-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid is COc1cccc2c1c(/C(O)=C/C(=O)C(=O)O)cn2Cc1ccc(F)c(F)c1F.
What is the InChIKey of (Z)-4-hydroxy-4-[4-methoxy-1-[(2,3,4-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid?
The InChIKey is NUFGDLMERZALMI-AUWJEWJLSA-N. The full InChI is InChI=1S/C20H14F3NO5/c1-29-16-4-2-3-13-17(16)11(14(25)7-15(26)20(27)28)9-24(13)8-10-5-6-12(21)19(23)18(10)22/h2-7,9,25H,8H2,1H3,(H,27,28)/b14-7-.
What are the key properties of (Z)-4-hydroxy-4-[4-methoxy-1-[(2,3,4-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid?
(Z)-4-hydroxy-4-[4-methoxy-1-[(2,3,4-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid has a molecular weight of 405.33 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-4-[4-methoxy-1-[(2,3,4-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid is sourced from PubChem (CID 25193236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).