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

C20H18ClNO3 — CID 7868061

IUPAC[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESC[C@@H]1Cc2ccccc2N1C(=O)COC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO3/c1-14-12-16-4-2-3-5-18(16)22(14)19(23)13-25-20(24)11-8-15-6-9-17(21)10-7-15/h2-11,14H,12-13H2,1H3/b11-8+/t14-/m1/s1
InChIKeySDLLHSKJXQDGPG-BMGYJQCNSA-N
MW355.82 g/mol
LogP3.87
Rot. Bonds4

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

[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 7868061) has the molecular formula C20H18ClNO3 and a molecular weight of 355.82 g/mol. Its IUPAC name is [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID7868061
Molecular FormulaC20H18ClNO3
Molecular Weight355.82 g/mol
Exact Mass355.10
IUPAC Name[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESC[C@@H]1Cc2ccccc2N1C(=O)COC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO3/c1-14-12-16-4-2-3-5-18(16)22(14)19(23)13-25-20(24)11-8-15-6-9-17(21)10-7-15/h2-11,14H,12-13H2,1H3/b11-8+/t14-/m1/s1
InChIKeySDLLHSKJXQDGPG-BMGYJQCNSA-N
XLogP3.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 53.87
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-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7874094
[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-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 8760930
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 2385382
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dichlorobenzoate
CID 4790362
2-(4-chlorophenyl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 41066115
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589496
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] acetate
CID 9390506
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619953
[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] 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-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 7868061) is [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is SDLLHSKJXQDGPG-BMGYJQCNSA-N. The full InChI is InChI=1S/C20H18ClNO3/c1-14-12-16-4-2-3-5-18(16)22(14)19(23)13-25-20(24)11-8-15-6-9-17(21)10-7-15/h2-11,14H,12-13H2,1H3/b11-8+/t14-/m1/s1.
What are the key properties of [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 355.82 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 7868061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).