[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate

C20H15ClFNO4 — CID 8568483

IUPAC[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESC[C@H]1C(=O)Nc2ccc(C(=O)COC(=O)/C=C/c3ccc(F)c(Cl)c3)cc21
InChIInChI=1S/C20H15ClFNO4/c1-11-14-9-13(4-6-17(14)23-20(11)26)18(24)10-27-19(25)7-3-12-2-5-16(22)15(21)8-12/h2-9,11H,10H2,1H3,(H,23,26)/b7-3+/t11-/m1/s1
InChIKeyZBWATDQRPVMZKP-CGAJTASUSA-N
MW387.79 g/mol
LogP3.97
Rot. Bonds5

About [2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate

[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate (PubChem CID 8568483) has the molecular formula C20H15ClFNO4 and a molecular weight of 387.79 g/mol. Its IUPAC name is [2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
PubChem CID8568483
Molecular FormulaC20H15ClFNO4
Molecular Weight387.79 g/mol
Exact Mass387.07
IUPAC Name[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESC[C@H]1C(=O)Nc2ccc(C(=O)COC(=O)/C=C/c3ccc(F)c(Cl)c3)cc21
InChIInChI=1S/C20H15ClFNO4/c1-11-14-9-13(4-6-17(14)23-20(11)26)18(24)10-27-19(25)7-3-12-2-5-16(22)15(21)8-12/h2-9,11H,10H2,1H3,(H,23,26)/b7-3+/t11-/m1/s1
InChIKeyZBWATDQRPVMZKP-CGAJTASUSA-N
XLogP3.97
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.79
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 8806229
[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 8884326
[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 9285944
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665728
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 9338353
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 8848979
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387319
(3R)-5-[2-(3,4-dichlorophenoxy)acetyl]-3-methyl-1,3-dihydroindol-2-one
CID 9196934
ethyl 4-[2-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7880581
[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] adamantane-1-carboxylate
CID 9017892
[2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7881022
[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 9081901

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate (CID 8568483) is [2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate is C[C@H]1C(=O)Nc2ccc(C(=O)COC(=O)/C=C/c3ccc(F)c(Cl)c3)cc21.
What is the InChIKey of [2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The InChIKey is ZBWATDQRPVMZKP-CGAJTASUSA-N. The full InChI is InChI=1S/C20H15ClFNO4/c1-11-14-9-13(4-6-17(14)23-20(11)26)18(24)10-27-19(25)7-3-12-2-5-16(22)15(21)8-12/h2-9,11H,10H2,1H3,(H,23,26)/b7-3+/t11-/m1/s1.
What are the key properties of [2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate has a molecular weight of 387.79 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 8568483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).