4-[2-[(4-fluorophenyl)methyl]-1H-indol-5-yl]-4-hydroxy-2-oxobut-3-enoic acid

C19H14FNO4 — CID 173231901

IUPAC4-[2-[(4-fluorophenyl)methyl]-1H-indol-5-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1ccc2[nH]c(Cc3ccc(F)cc3)cc2c1
InChIInChI=1S/C19H14FNO4/c20-14-4-1-11(2-5-14)7-15-9-13-8-12(3-6-16(13)21-15)17(22)10-18(23)19(24)25/h1-6,8-10,21-22H,7H2,(H,24,25)
InChIKeyFFMNHWZOUGYILV-UHFFFAOYSA-N
MW339.32 g/mol
LogP3.45
Rot. Bonds5

About 4-[2-[(4-fluorophenyl)methyl]-1H-indol-5-yl]-4-hydroxy-2-oxobut-3-enoic acid

4-[2-[(4-fluorophenyl)methyl]-1H-indol-5-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 173231901) has the molecular formula C19H14FNO4 and a molecular weight of 339.32 g/mol. Its IUPAC name is 4-[2-[(4-fluorophenyl)methyl]-1H-indol-5-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name4-[2-[(4-fluorophenyl)methyl]-1H-indol-5-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID173231901
Molecular FormulaC19H14FNO4
Molecular Weight339.32 g/mol
Exact Mass339.09
IUPAC Name4-[2-[(4-fluorophenyl)methyl]-1H-indol-5-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1ccc2[nH]c(Cc3ccc(F)cc3)cc2c1
InChIInChI=1S/C19H14FNO4/c20-14-4-1-11(2-5-14)7-15-9-13-8-12(3-6-16(13)21-15)17(22)10-18(23)19(24)25/h1-6,8-10,21-22H,7H2,(H,24,25)
InChIKeyFFMNHWZOUGYILV-UHFFFAOYSA-N
XLogP3.45
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

4-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 69138084
4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 69142445
methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboxylate
CID 130432952
4-hydroxy-4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2-oxobut-3-enoic acid
CID 69138438
4-[3-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 69138994
4-(3-fluorophenyl)-4-hydroxy-2-oxobut-3-enoic acid
CID 85213230
3-(5-fluoro-1H-indol-2-yl)-2,2-dimethylpropanoic acid
CID 117195248
2-ethyl-1H-indole-5-carboxylic acid
CID 22708328
(Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 5496125
1-(4-fluorophenyl)-4-hydroxy-3,4-dioxobut-1-en-1-olate
CID 54720835
N-[(2-benzyl-1H-indol-5-yl)methyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide
CID 76853916
4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 67255888

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-fluorophenyl)methyl]-1H-indol-5-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of 4-[2-[(4-fluorophenyl)methyl]-1H-indol-5-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 173231901) is 4-[2-[(4-fluorophenyl)methyl]-1H-indol-5-yl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for 4-[2-[(4-fluorophenyl)methyl]-1H-indol-5-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for 4-[2-[(4-fluorophenyl)methyl]-1H-indol-5-yl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)C=C(O)c1ccc2[nH]c(Cc3ccc(F)cc3)cc2c1.
What is the InChIKey of 4-[2-[(4-fluorophenyl)methyl]-1H-indol-5-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is FFMNHWZOUGYILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FNO4/c20-14-4-1-11(2-5-14)7-15-9-13-8-12(3-6-16(13)21-15)17(22)10-18(23)19(24)25/h1-6,8-10,21-22H,7H2,(H,24,25).
What are the key properties of 4-[2-[(4-fluorophenyl)methyl]-1H-indol-5-yl]-4-hydroxy-2-oxobut-3-enoic acid?
4-[2-[(4-fluorophenyl)methyl]-1H-indol-5-yl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 339.32 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-fluorophenyl)methyl]-1H-indol-5-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 173231901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).