ethyl (Z)-4-hydroxy-4-[4-methoxy-1-[(3,4,5-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate

C22H18F3NO5 — CID 25194790

IUPACethyl (Z)-4-hydroxy-4-[4-methoxy-1-[(3,4,5-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(\O)c1cn(Cc2cc(F)c(F)c(F)c2)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)10-12-7-14(23)21(25)15(24)8-12/h4-9,11,27H,3,10H2,1-2H3/b17-9-
InChIKeySHORHMWEEIEOBJ-MFOYZWKCSA-N
MW433.38 g/mol
LogP4.15
Rot. Bonds7

About ethyl (Z)-4-hydroxy-4-[4-methoxy-1-[(3,4,5-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate

ethyl (Z)-4-hydroxy-4-[4-methoxy-1-[(3,4,5-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate (PubChem CID 25194790) has the molecular formula C22H18F3NO5 and a molecular weight of 433.38 g/mol. Its IUPAC name is ethyl (Z)-4-hydroxy-4-[4-methoxy-1-[(3,4,5-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-hydroxy-4-[4-methoxy-1-[(3,4,5-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate
PubChem CID25194790
Molecular FormulaC22H18F3NO5
Molecular Weight433.38 g/mol
Exact Mass433.11
IUPAC Nameethyl (Z)-4-hydroxy-4-[4-methoxy-1-[(3,4,5-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(\O)c1cn(Cc2cc(F)c(F)c(F)c2)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)10-12-7-14(23)21(25)15(24)8-12/h4-9,11,27H,3,10H2,1-2H3/b17-9-
InChIKeySHORHMWEEIEOBJ-MFOYZWKCSA-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_2', '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
2-[1-[(4-Hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid
CID 118726604
2-[1-[(4-Hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-5-yl]oxyacetic acid
CID 118726605
2-[1-[(3-Tert-butyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid
CID 118726611
2-[1-[(3-Benzyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid
CID 118726612
2-[1-[(3-Cyclopentyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid
CID 118726613
(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
(1-Benzyl-3-carbamoylmethyl-1H-indol-4-yloxy)-acetic acid
CID 10544972
(2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]methylidene]butanoic acid
CID 10791412
1-[3-(4-Decyloxyphenoxy)-2-oxopropyl]indole-5-carboxylic acid
CID 11532809

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-hydroxy-4-[4-methoxy-1-[(3,4,5-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate?
The IUPAC name of ethyl (Z)-4-hydroxy-4-[4-methoxy-1-[(3,4,5-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate (CID 25194790) is ethyl (Z)-4-hydroxy-4-[4-methoxy-1-[(3,4,5-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate.
What is the SMILES notation for ethyl (Z)-4-hydroxy-4-[4-methoxy-1-[(3,4,5-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate?
The canonical SMILES for ethyl (Z)-4-hydroxy-4-[4-methoxy-1-[(3,4,5-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate is CCOC(=O)C(=O)/C=C(\O)c1cn(Cc2cc(F)c(F)c(F)c2)c2cccc(OC)c12.
What is the InChIKey of ethyl (Z)-4-hydroxy-4-[4-methoxy-1-[(3,4,5-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate?
The InChIKey is SHORHMWEEIEOBJ-MFOYZWKCSA-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)10-12-7-14(23)21(25)15(24)8-12/h4-9,11,27H,3,10H2,1-2H3/b17-9-.
What are the key properties of ethyl (Z)-4-hydroxy-4-[4-methoxy-1-[(3,4,5-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate?
ethyl (Z)-4-hydroxy-4-[4-methoxy-1-[(3,4,5-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 (Z)-4-hydroxy-4-[4-methoxy-1-[(3,4,5-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate is sourced from PubChem (CID 25194790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).