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

C21H17ClFNO4 — CID 11697012

IUPACethyl (Z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12
InChIInChI=1S/C21H17ClFNO4/c1-2-28-21(27)20(26)10-19(25)17-12-24(11-13-3-6-15(23)7-4-13)18-8-5-14(22)9-16(17)18/h3-10,12,25H,2,11H2,1H3/b19-10-
InChIKeyFJFHOUORJSHHRE-GRSHGNNSSA-N
MW401.82 g/mol
LogP4.51
Rot. Bonds6

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

ethyl (Z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoate (PubChem CID 11697012) has the molecular formula C21H17ClFNO4 and a molecular weight of 401.82 g/mol. Its IUPAC name is ethyl (Z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoate
PubChem CID11697012
Molecular FormulaC21H17ClFNO4
Molecular Weight401.82 g/mol
Exact Mass401.08
IUPAC Nameethyl (Z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12
InChIInChI=1S/C21H17ClFNO4/c1-2-28-21(27)20(26)10-19(25)17-12-24(11-13-3-6-15(23)7-4-13)18-8-5-14(22)9-16(17)18/h3-10,12,25H,2,11H2,1H3/b19-10-
InChIKeyFJFHOUORJSHHRE-GRSHGNNSSA-N
XLogP4.51
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.82
LogP ≤ 54.51
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of ethyl (Z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoate (CID 11697012) is ethyl (Z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for ethyl (Z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for ethyl (Z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoate is CCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12.
What is the InChIKey of ethyl (Z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is FJFHOUORJSHHRE-GRSHGNNSSA-N. The full InChI is InChI=1S/C21H17ClFNO4/c1-2-28-21(27)20(26)10-19(25)17-12-24(11-13-3-6-15(23)7-4-13)18-8-5-14(22)9-16(17)18/h3-10,12,25H,2,11H2,1H3/b19-10-.
What are the key properties of ethyl (Z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoate?
ethyl (Z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 401.82 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 11697012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).