(Z)-4-[1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid

C20H16FNO5 — CID 25066442

IUPAC(Z)-4-[1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESCOc1cccc2c1c(/C(O)=C/C(=O)C(=O)O)cn2Cc1ccc(F)cc1
InChIInChI=1S/C20H16FNO5/c1-27-18-4-2-3-15-19(18)14(16(23)9-17(24)20(25)26)11-22(15)10-12-5-7-13(21)8-6-12/h2-9,11,23H,10H2,1H3,(H,25,26)/b16-9-
InChIKeySILNHDACJCGLDW-SXGWCWSVSA-N
MW369.35 g/mol
LogP3.39
Rot. Bonds6

About (Z)-4-[1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-[1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 25066442) has the molecular formula C20H16FNO5 and a molecular weight of 369.35 g/mol. Its IUPAC name is (Z)-4-[1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID25066442
Molecular FormulaC20H16FNO5
Molecular Weight369.35 g/mol
Exact Mass369.10
IUPAC Name(Z)-4-[1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESCOc1cccc2c1c(/C(O)=C/C(=O)C(=O)O)cn2Cc1ccc(F)cc1
InChIInChI=1S/C20H16FNO5/c1-27-18-4-2-3-15-19(18)14(16(23)9-17(24)20(25)26)11-22(15)10-12-5-7-13(21)8-6-12/h2-9,11,23H,10H2,1H3,(H,25,26)/b16-9-
InChIKeySILNHDACJCGLDW-SXGWCWSVSA-N
XLogP3.39
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 53.39
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]prop-2-enoic acid
CID 10552237
4-(4-iodophenyl)-1-[(4-methoxy-1H-indol-3-yl)methyl]piperidin-4-ol;oxalic acid
CID 49799688
(E)-2-methyl-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]prop-2-enoic acid
CID 9913132
(E)-3-[3-(2-Butoxy-3,5-diisopropyl-phenyl)-1-methyl-1H-indol-5-yl]-but-2-enoic acid
CID 10225689
(2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]methylidene]butanoic acid
CID 10791412
2-(4-(3-(4-(4-fluorobenzoyl)-2-propylphenoxy)propoxy)-1H-indol-1-yl)acetic acid
CID 11705832
4-(1-Benzhydryl-5-fluoro-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid
CID 18373374
[1-[(4-Methoxyphenyl)methyl]indol-3-yl]methanol
CID 20109674
4-(7-Methoxy-1-methylpyrido[3,4-b]indol-9-yl)butanoic acid;hydrochloride
CID 155550070
4-Methoxy-1-methylindole
CID 595238
ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-5-methoxy-indol-3-yl]-2-hydroxy-4-oxo-but-2-enoate
CID 11567448
ethyl (Z)-4-(1-benzyl-5-methoxy-indol-3-yl)-2-hydroxy-4-oxo-but-2-enoate
CID 11610573

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 25066442) is (Z)-4-[1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is COc1cccc2c1c(/C(O)=C/C(=O)C(=O)O)cn2Cc1ccc(F)cc1.
What is the InChIKey of (Z)-4-[1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is SILNHDACJCGLDW-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H16FNO5/c1-27-18-4-2-3-15-19(18)14(16(23)9-17(24)20(25)26)11-22(15)10-12-5-7-13(21)8-6-12/h2-9,11,23H,10H2,1H3,(H,25,26)/b16-9-.
What are the key properties of (Z)-4-[1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 369.35 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[1-[(4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 25066442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).