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

C20H16ClNO4 — CID 9285944

IUPAC[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESC[C@@H]1C(=O)Nc2ccc(C(=O)COC(=O)/C=C/c3ccccc3Cl)cc21
InChIInChI=1S/C20H16ClNO4/c1-12-15-10-14(6-8-17(15)22-20(12)25)18(23)11-26-19(24)9-7-13-4-2-3-5-16(13)21/h2-10,12H,11H2,1H3,(H,22,25)/b9-7+/t12-/m0/s1
InChIKeyKKBATWIVDLSFIT-CRALRDPISA-N
MW369.80 g/mol
LogP3.83
Rot. Bonds5

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

[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate (PubChem CID 9285944) has the molecular formula C20H16ClNO4 and a molecular weight of 369.80 g/mol. Its IUPAC name is [2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
PubChem CID9285944
Molecular FormulaC20H16ClNO4
Molecular Weight369.80 g/mol
Exact Mass369.08
IUPAC Name[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESC[C@@H]1C(=O)Nc2ccc(C(=O)COC(=O)/C=C/c3ccccc3Cl)cc21
InChIInChI=1S/C20H16ClNO4/c1-12-15-10-14(6-8-17(15)22-20(12)25)18(23)11-26-19(24)9-7-13-4-2-3-5-16(13)21/h2-10,12H,11H2,1H3,(H,22,25)/b9-7+/t12-/m0/s1
InChIKeyKKBATWIVDLSFIT-CRALRDPISA-N
XLogP3.83
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 53.83
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-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 8568483
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665728
[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 8884326
[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-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 9291069
(3R)-5-[2-(3,4-dichlorophenoxy)acetyl]-3-methyl-1,3-dihydroindol-2-one
CID 9196934
[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 9341793
[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 8566933
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8631995
[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-(2-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate (CID 9285944) is [2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate is C[C@@H]1C(=O)Nc2ccc(C(=O)COC(=O)/C=C/c3ccccc3Cl)cc21.
What is the InChIKey of [2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The InChIKey is KKBATWIVDLSFIT-CRALRDPISA-N. The full InChI is InChI=1S/C20H16ClNO4/c1-12-15-10-14(6-8-17(15)22-20(12)25)18(23)11-26-19(24)9-7-13-4-2-3-5-16(13)21/h2-10,12H,11H2,1H3,(H,22,25)/b9-7+/t12-/m0/s1.
What are the key properties of [2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 369.80 g/mol, XLogP of 3.83, 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-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 9285944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).