ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate

C22H20FNO5 — CID 11567448

IUPACethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2ccc(OC)cc12
InChIInChI=1S/C22H20FNO5/c1-3-29-22(27)21(26)11-20(25)18-13-24(12-14-4-6-15(23)7-5-14)19-9-8-16(28-2)10-17(18)19/h4-11,13,25H,3,12H2,1-2H3/b20-11-
InChIKeyNASKVUDQYPPIKL-JAIQZWGSSA-N
MW397.40 g/mol
LogP3.87
Rot. Bonds7

About ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate

ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate (PubChem CID 11567448) has the molecular formula C22H20FNO5 and a molecular weight of 397.40 g/mol. Its IUPAC name is ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
PubChem CID11567448
Molecular FormulaC22H20FNO5
Molecular Weight397.40 g/mol
Exact Mass397.13
IUPAC Nameethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2ccc(OC)cc12
InChIInChI=1S/C22H20FNO5/c1-3-29-22(27)21(26)11-20(25)18-13-24(12-14-4-6-15(23)7-5-14)19-9-8-16(28-2)10-17(18)19/h4-11,13,25H,3,12H2,1-2H3/b20-11-
InChIKeyNASKVUDQYPPIKL-JAIQZWGSSA-N
XLogP3.87
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 53.87
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate (CID 11567448) is ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate is CCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2ccc(OC)cc12.
What is the InChIKey of ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is NASKVUDQYPPIKL-JAIQZWGSSA-N. The full InChI is InChI=1S/C22H20FNO5/c1-3-29-22(27)21(26)11-20(25)18-13-24(12-14-4-6-15(23)7-5-14)19-9-8-16(28-2)10-17(18)19/h4-11,13,25H,3,12H2,1-2H3/b20-11-.
What are the key properties of ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate?
ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 397.40 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 11567448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).