[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C15H15Cl2NO3 — CID 2416320

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@@]1(C(=O)OCC(=O)N2CCc3ccccc32)CC1(Cl)Cl
InChIInChI=1S/C15H15Cl2NO3/c1-14(9-15(14,16)17)13(20)21-8-12(19)18-7-6-10-4-2-3-5-11(10)18/h2-5H,6-9H2,1H3/t14-/m0/s1
InChIKeyFSSZYKOOHWIGNE-AWEZNQCLSA-N
MW328.19 g/mol
LogP2.70
Rot. Bonds3

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 2416320) has the molecular formula C15H15Cl2NO3 and a molecular weight of 328.19 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID2416320
Molecular FormulaC15H15Cl2NO3
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@@]1(C(=O)OCC(=O)N2CCc3ccccc32)CC1(Cl)Cl
InChIInChI=1S/C15H15Cl2NO3/c1-14(9-15(14,16)17)13(20)21-8-12(19)18-7-6-10-4-2-3-5-11(10)18/h2-5H,6-9H2,1H3/t14-/m0/s1
InChIKeyFSSZYKOOHWIGNE-AWEZNQCLSA-N
XLogP2.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 4551433
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 51968073
1-(2,3-dihydroindol-1-yl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]ethanone
CID 3405769
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-diphenylphosphorylcyclopropane-1-carboxylate
CID 23879335
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 2371875
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2467912
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489293
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] furan-2-carboxylate
CID 2429900
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542921
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2715336

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 2416320) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is C[C@@]1(C(=O)OCC(=O)N2CCc3ccccc32)CC1(Cl)Cl.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is FSSZYKOOHWIGNE-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H15Cl2NO3/c1-14(9-15(14,16)17)13(20)21-8-12(19)18-7-6-10-4-2-3-5-11(10)18/h2-5H,6-9H2,1H3/t14-/m0/s1.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 328.19 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 2416320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).