(Z)-4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid

C22H20FNO5 — CID 71592548

IUPAC(Z)-4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESCOc1cccc2c1c(/C(O)=C/C(=O)C(=O)O)cn2Cc1cc(C)c(F)c(C)c1
InChIInChI=1S/C22H20FNO5/c1-12-7-14(8-13(2)21(12)23)10-24-11-15(17(25)9-18(26)22(27)28)20-16(24)5-4-6-19(20)29-3/h4-9,11,25H,10H2,1-3H3,(H,27,28)/b17-9-
InChIKeyMGHRCAWRSQVIKA-MFOYZWKCSA-N
MW397.40 g/mol
LogP4.01
Rot. Bonds6

About (Z)-4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 71592548) has the molecular formula C22H20FNO5 and a molecular weight of 397.40 g/mol. Its IUPAC name is (Z)-4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID71592548
Molecular FormulaC22H20FNO5
Molecular Weight397.40 g/mol
Exact Mass397.13
IUPAC Name(Z)-4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESCOc1cccc2c1c(/C(O)=C/C(=O)C(=O)O)cn2Cc1cc(C)c(F)c(C)c1
InChIInChI=1S/C22H20FNO5/c1-12-7-14(8-13(2)21(12)23)10-24-11-15(17(25)9-18(26)22(27)28)20-16(24)5-4-6-19(20)29-3/h4-9,11,25H,10H2,1-3H3,(H,27,28)/b17-9-
InChIKeyMGHRCAWRSQVIKA-MFOYZWKCSA-N
XLogP4.01
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 54.01
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'}

Analyze (Z)-4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid with MolForge

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Related Compounds

(Z)-4-hydroxy-4-[4-methoxy-1-[(2,3,4-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid
CID 25193236
ethyl 4-hydroxy-4-[4-methoxy-1-[(2,3,6-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate
CID 74405003
ethyl 4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 74405646
4-hydroxy-4-[4-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid
CID 75968597
1-benzyl-4-methoxyindole-3-carboxylic acid
CID 23073203
(Z)-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 11695776
(Z)-4-[1-[(4-fluorophenyl)methyl]-5,7-dimethoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 51039352
(Z)-4-[7-fluoro-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 24950231
4-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid
CID 70096567
ethyl 5-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylate
CID 71734506
(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]-4-phenylmethoxyindole-3-carboxylic acid
CID 21079394

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 71592548) is (Z)-4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is COc1cccc2c1c(/C(O)=C/C(=O)C(=O)O)cn2Cc1cc(C)c(F)c(C)c1.
What is the InChIKey of (Z)-4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is MGHRCAWRSQVIKA-MFOYZWKCSA-N. The full InChI is InChI=1S/C22H20FNO5/c1-12-7-14(8-13(2)21(12)23)10-24-11-15(17(25)9-18(26)22(27)28)20-16(24)5-4-6-19(20)29-3/h4-9,11,25H,10H2,1-3H3,(H,27,28)/b17-9-.
What are the key properties of (Z)-4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 397.40 g/mol, XLogP of 4.01, 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-fluoro-3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 71592548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).