[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate

C20H15Cl2NO4 — CID 8806229

IUPAC[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESC[C@@H]1C(=O)Nc2ccc(C(=O)COC(=O)/C=C/c3ccc(Cl)c(Cl)c3)cc21
InChIInChI=1S/C20H15Cl2NO4/c1-11-14-9-13(4-6-17(14)23-20(11)26)18(24)10-27-19(25)7-3-12-2-5-15(21)16(22)8-12/h2-9,11H,10H2,1H3,(H,23,26)/b7-3+/t11-/m0/s1
InChIKeyFEQMCKZPCNYIJZ-KTROKBFUSA-N
MW404.25 g/mol
LogP4.49
Rot. Bonds5

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

[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (PubChem CID 8806229) has the molecular formula C20H15Cl2NO4 and a molecular weight of 404.25 g/mol. Its IUPAC name is [2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
PubChem CID8806229
Molecular FormulaC20H15Cl2NO4
Molecular Weight404.25 g/mol
Exact Mass403.04
IUPAC Name[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESC[C@@H]1C(=O)Nc2ccc(C(=O)COC(=O)/C=C/c3ccc(Cl)c(Cl)c3)cc21
InChIInChI=1S/C20H15Cl2NO4/c1-11-14-9-13(4-6-17(14)23-20(11)26)18(24)10-27-19(25)7-3-12-2-5-15(21)16(22)8-12/h2-9,11H,10H2,1H3,(H,23,26)/b7-3+/t11-/m0/s1
InChIKeyFEQMCKZPCNYIJZ-KTROKBFUSA-N
XLogP4.49
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 54.49
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-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 8568483
[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
(3R)-5-[2-(3,4-dichlorophenoxy)acetyl]-3-methyl-1,3-dihydroindol-2-one
CID 9196934
phenacyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 2528340
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387319
[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 9291069
[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 8809236
[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-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (CID 8806229) is [2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is C[C@@H]1C(=O)Nc2ccc(C(=O)COC(=O)/C=C/c3ccc(Cl)c(Cl)c3)cc21.
What is the InChIKey of [2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The InChIKey is FEQMCKZPCNYIJZ-KTROKBFUSA-N. The full InChI is InChI=1S/C20H15Cl2NO4/c1-11-14-9-13(4-6-17(14)23-20(11)26)18(24)10-27-19(25)7-3-12-2-5-15(21)16(22)8-12/h2-9,11H,10H2,1H3,(H,23,26)/b7-3+/t11-/m0/s1.
What are the key properties of [2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate has a molecular weight of 404.25 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 8806229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).