ethyl 4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate

C22H19F2NO5 — CID 74405646

IUPACethyl 4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)C=C(O)c1cn(Cc2ccc(F)cc2F)c2cccc(OC)c12
InChIInChI=1S/C22H19F2NO5/c1-3-30-22(28)19(27)10-18(26)15-12-25(11-13-7-8-14(23)9-16(13)24)17-5-4-6-20(29-2)21(15)17/h4-10,12,26H,3,11H2,1-2H3
InChIKeyIWROIKRQLGIUQA-UHFFFAOYSA-N
MW415.39 g/mol
LogP4.01
Rot. Bonds7

About ethyl 4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate

ethyl 4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate (PubChem CID 74405646) has the molecular formula C22H19F2NO5 and a molecular weight of 415.39 g/mol. Its IUPAC name is ethyl 4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl 4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
PubChem CID74405646
Molecular FormulaC22H19F2NO5
Molecular Weight415.39 g/mol
Exact Mass415.12
IUPAC Nameethyl 4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)C=C(O)c1cn(Cc2ccc(F)cc2F)c2cccc(OC)c12
InChIInChI=1S/C22H19F2NO5/c1-3-30-22(28)19(27)10-18(26)15-12-25(11-13-7-8-14(23)9-16(13)24)17-5-4-6-20(29-2)21(15)17/h4-10,12,26H,3,11H2,1-2H3
InChIKeyIWROIKRQLGIUQA-UHFFFAOYSA-N
XLogP4.01
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl 4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-hydroxy-4-[4-methoxy-1-[(2,3,6-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate
CID 74405003
(Z)-4-hydroxy-4-[4-methoxy-1-[(2,3,4-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid
CID 25193236
(Z)-4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 71592548
ethyl (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 122179305
ethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
CID 20846074
ethyl (E)-4-(2-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate
CID 67153299
1-benzyl-4-methoxyindole-3-carboxylic acid
CID 23073203
[2-[1-[(2,4-difluorophenyl)methyl]-3-methylindol-4-yl]oxy-4-pyridinyl]methanamine;2,2,2-trifluoroacetic acid
CID 122516292
ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 11728153
ethyl 5-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylate
CID 71734506
ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-7-morpholin-4-yl-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 86578415
1-[(4-fluoro-2-methylphenyl)methyl]indole-3-carboxylic acid
CID 114346298

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of ethyl 4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate (CID 74405646) is ethyl 4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for ethyl 4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for ethyl 4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate is CCOC(=O)C(=O)C=C(O)c1cn(Cc2ccc(F)cc2F)c2cccc(OC)c12.
What is the InChIKey of ethyl 4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is IWROIKRQLGIUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO5/c1-3-30-22(28)19(27)10-18(26)15-12-25(11-13-7-8-14(23)9-16(13)24)17-5-4-6-20(29-2)21(15)17/h4-10,12,26H,3,11H2,1-2H3.
What are the key properties of ethyl 4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate?
ethyl 4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 415.39 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 74405646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).