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

C19H14FNO4 — CID 11695776

IUPAC(Z)-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C19H14FNO4/c20-13-7-5-12(6-8-13)10-21-11-15(14-3-1-2-4-16(14)21)17(22)9-18(23)19(24)25/h1-9,11,22H,10H2,(H,24,25)/b17-9-
InChIKeyXEPABNKDQLQPER-MFOYZWKCSA-N
MW339.32 g/mol
LogP3.38
Rot. Bonds5

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

(Z)-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 11695776) has the molecular formula C19H14FNO4 and a molecular weight of 339.32 g/mol. Its IUPAC name is (Z)-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID11695776
Molecular FormulaC19H14FNO4
Molecular Weight339.32 g/mol
Exact Mass339.09
IUPAC Name(Z)-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C19H14FNO4/c20-13-7-5-12(6-8-13)10-21-11-15(14-3-1-2-4-16(14)21)17(22)9-18(23)19(24)25/h1-9,11,22H,10H2,(H,24,25)/b17-9-
InChIKeyXEPABNKDQLQPER-MFOYZWKCSA-N
XLogP3.38
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.38
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'}

Analyze (Z)-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-4-[7-fluoro-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 24950231
(Z)-4-[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 86302459
[1-[(4-fluorophenyl)methyl]indol-3-yl]-phenylmethanone
CID 963177
(Z)-4-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 58914584
1-[1-[(4-fluorophenyl)methyl]indol-3-yl]propan-1-one
CID 955251
ethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
CID 20846074
[1-[(4-fluorophenyl)methyl]indol-3-yl]-(furan-2-yl)methanone
CID 955151
(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
CID 73334597
(Z)-4-[1-[(4-fluorophenyl)methyl]-5,7-dimethoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 51039352
1-[4-(1-benzylindole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 55678779
N-(4-bromophenyl)-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetamide
CID 46227998
1-benzyl-6-fluoroindole-3-carboxylic acid
CID 23073198

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 11695776) is (Z)-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2ccccc12.
What is the InChIKey of (Z)-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is XEPABNKDQLQPER-MFOYZWKCSA-N. The full InChI is InChI=1S/C19H14FNO4/c20-13-7-5-12(6-8-13)10-21-11-15(14-3-1-2-4-16(14)21)17(22)9-18(23)19(24)25/h1-9,11,22H,10H2,(H,24,25)/b17-9-.
What are the key properties of (Z)-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 339.32 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 11695776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).