[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate

C21H18FNO5 — CID 9001509

IUPAC[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)c2ccc3c(c2)CC(=O)N3C)cc1F
InChIInChI=1S/C21H18FNO5/c1-23-17-6-5-14(10-15(17)11-20(23)25)18(24)12-28-21(26)8-4-13-3-7-19(27-2)16(22)9-13/h3-10H,11-12H2,1-2H3/b8-4+
InChIKeyKFJRTDCNBGNKSX-XBXARRHUSA-N
MW383.38 g/mol
LogP2.79
Rot. Bonds6

About [2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate

[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate (PubChem CID 9001509) has the molecular formula C21H18FNO5 and a molecular weight of 383.38 g/mol. Its IUPAC name is [2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
PubChem CID9001509
Molecular FormulaC21H18FNO5
Molecular Weight383.38 g/mol
Exact Mass383.12
IUPAC Name[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)c2ccc3c(c2)CC(=O)N3C)cc1F
InChIInChI=1S/C21H18FNO5/c1-23-17-6-5-14(10-15(17)11-20(23)25)18(24)12-28-21(26)8-4-13-3-7-19(27-2)16(22)9-13/h3-10H,11-12H2,1-2H3/b8-4+
InChIKeyKFJRTDCNBGNKSX-XBXARRHUSA-N
XLogP2.79
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8609138
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate
CID 8587313
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 7550629
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7965941
[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387316
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 8608875
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 7549383
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7542809
[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 9001028
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7198925
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861134
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 7790742

Frequently Asked Questions

What is the IUPAC name of [2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate (CID 9001509) is [2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)c2ccc3c(c2)CC(=O)N3C)cc1F.
What is the InChIKey of [2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate?
The InChIKey is KFJRTDCNBGNKSX-XBXARRHUSA-N. The full InChI is InChI=1S/C21H18FNO5/c1-23-17-6-5-14(10-15(17)11-20(23)25)18(24)12-28-21(26)8-4-13-3-7-19(27-2)16(22)9-13/h3-10H,11-12H2,1-2H3/b8-4+.
What are the key properties of [2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate?
[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate has a molecular weight of 383.38 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9001509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).