ethyl 4-hydroxy-4-[4-methoxy-1-[(2,3,6-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate

C22H18F3NO5 — CID 74405003

IUPACethyl 4-hydroxy-4-[4-methoxy-1-[(2,3,6-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)C=C(O)c1cn(Cc2c(F)ccc(F)c2F)c2cccc(OC)c12
InChIInChI=1S/C22H18F3NO5/c1-3-31-22(29)18(28)9-17(27)13-11-26(16-5-4-6-19(30-2)20(13)16)10-12-14(23)7-8-15(24)21(12)25/h4-9,11,27H,3,10H2,1-2H3
InChIKeyYZTDVNQDARVJPY-UHFFFAOYSA-N
MW433.38 g/mol
LogP4.15
Rot. Bonds7

About ethyl 4-hydroxy-4-[4-methoxy-1-[(2,3,6-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate

ethyl 4-hydroxy-4-[4-methoxy-1-[(2,3,6-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate (PubChem CID 74405003) has the molecular formula C22H18F3NO5 and a molecular weight of 433.38 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-[4-methoxy-1-[(2,3,6-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-[4-methoxy-1-[(2,3,6-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate
PubChem CID74405003
Molecular FormulaC22H18F3NO5
Molecular Weight433.38 g/mol
Exact Mass433.11
IUPAC Nameethyl 4-hydroxy-4-[4-methoxy-1-[(2,3,6-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)C=C(O)c1cn(Cc2c(F)ccc(F)c2F)c2cccc(OC)c12
InChIInChI=1S/C22H18F3NO5/c1-3-31-22(29)18(28)9-17(27)13-11-26(16-5-4-6-19(30-2)20(13)16)10-12-14(23)7-8-15(24)21(12)25/h4-9,11,27H,3,10H2,1-2H3
InChIKeyYZTDVNQDARVJPY-UHFFFAOYSA-N
XLogP4.15
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 54.15
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-hydroxy-4-[4-methoxy-1-[(2,3,6-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate with MolForge

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Related Compounds

ethyl 4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 74405646
(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 (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
CID 20846074
ethyl (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 122179305
ethyl (E)-4-(2-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate
CID 67153299
1-benzyl-4-methoxyindole-3-carboxylic acid
CID 23073203
ethyl 5-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylate
CID 71734506
lithium 1-(2,3-difluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 67153480
ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 11728153
ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 3863165
2-amino-2-(1-ethyl-4-methoxyindol-3-yl)acetic acid
CID 115073382

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-[4-methoxy-1-[(2,3,6-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate?
The IUPAC name of ethyl 4-hydroxy-4-[4-methoxy-1-[(2,3,6-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate (CID 74405003) is ethyl 4-hydroxy-4-[4-methoxy-1-[(2,3,6-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate.
What is the SMILES notation for ethyl 4-hydroxy-4-[4-methoxy-1-[(2,3,6-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate?
The canonical SMILES for ethyl 4-hydroxy-4-[4-methoxy-1-[(2,3,6-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate is CCOC(=O)C(=O)C=C(O)c1cn(Cc2c(F)ccc(F)c2F)c2cccc(OC)c12.
What is the InChIKey of ethyl 4-hydroxy-4-[4-methoxy-1-[(2,3,6-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate?
The InChIKey is YZTDVNQDARVJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO5/c1-3-31-22(29)18(28)9-17(27)13-11-26(16-5-4-6-19(30-2)20(13)16)10-12-14(23)7-8-15(24)21(12)25/h4-9,11,27H,3,10H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-4-[4-methoxy-1-[(2,3,6-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate?
ethyl 4-hydroxy-4-[4-methoxy-1-[(2,3,6-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate has a molecular weight of 433.38 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-[4-methoxy-1-[(2,3,6-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate is sourced from PubChem (CID 74405003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).