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

C20H17Cl2NO3 — CID 7874094

IUPAC[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESC[C@H]1Cc2ccccc2N1C(=O)COC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl2NO3/c1-13-10-15-4-2-3-5-18(15)23(13)19(24)12-26-20(25)9-7-14-6-8-16(21)11-17(14)22/h2-9,11,13H,10,12H2,1H3/b9-7+/t13-/m0/s1
InChIKeyAJTKUBPOXVWTCT-XOVSCCBYSA-N
MW390.27 g/mol
LogP4.53
Rot. Bonds4

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

[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 7874094) has the molecular formula C20H17Cl2NO3 and a molecular weight of 390.27 g/mol. Its IUPAC name is [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
PubChem CID7874094
Molecular FormulaC20H17Cl2NO3
Molecular Weight390.27 g/mol
Exact Mass389.06
IUPAC Name[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESC[C@H]1Cc2ccccc2N1C(=O)COC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl2NO3/c1-13-10-15-4-2-3-5-18(15)23(13)19(24)12-26-20(25)9-7-14-6-8-16(21)11-17(14)22/h2-9,11,13H,10,12H2,1H3/b9-7+/t13-/m0/s1
InChIKeyAJTKUBPOXVWTCT-XOVSCCBYSA-N
XLogP4.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868061
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dichlorobenzoate
CID 4790362
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 2429810
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6213371
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8567321
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619953
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 8760930
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7366038
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7874122
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7291483
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 23960161
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 4650270

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (CID 7874094) is [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is C[C@H]1Cc2ccccc2N1C(=O)COC(=O)/C=C/c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The InChIKey is AJTKUBPOXVWTCT-XOVSCCBYSA-N. The full InChI is InChI=1S/C20H17Cl2NO3/c1-13-10-15-4-2-3-5-18(15)23(13)19(24)12-26-20(25)9-7-14-6-8-16(21)11-17(14)22/h2-9,11,13H,10,12H2,1H3/b9-7+/t13-/m0/s1.
What are the key properties of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 390.27 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 7874094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).