[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate

C17H17Cl2NO3 — CID 46789976

IUPAC[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)C1(C)CC1(Cl)Cl
InChIInChI=1S/C17H17Cl2NO3/c1-9-13(11-6-4-5-7-12(11)20-9)14(21)10(2)23-15(22)16(3)8-17(16,18)19/h4-7,10,20H,8H2,1-3H3
InChIKeyXLHRZJZNEGIYDO-UHFFFAOYSA-N
MW354.23 g/mol
LogP4.17
Rot. Bonds4

About [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate

[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 46789976) has the molecular formula C17H17Cl2NO3 and a molecular weight of 354.23 g/mol. Its IUPAC name is [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID46789976
Molecular FormulaC17H17Cl2NO3
Molecular Weight354.23 g/mol
Exact Mass353.06
IUPAC Name[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)C1(C)CC1(Cl)Cl
InChIInChI=1S/C17H17Cl2NO3/c1-9-13(11-6-4-5-7-12(11)20-9)14(21)10(2)23-15(22)16(3)8-17(16,18)19/h4-7,10,20H,8H2,1-3H3
InChIKeyXLHRZJZNEGIYDO-UHFFFAOYSA-N
XLogP4.17
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454513
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477053
cis-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 11921076
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 8019458
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] furan-2-carboxylate
CID 16540533
(2S)-2-chloro-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 2405282
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848272
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821861
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7889689
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7517605
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7372650
methyl 5-[(2R)-2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9454601

Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 46789976) is [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is Cc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)C1(C)CC1(Cl)Cl.
What is the InChIKey of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is XLHRZJZNEGIYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO3/c1-9-13(11-6-4-5-7-12(11)20-9)14(21)10(2)23-15(22)16(3)8-17(16,18)19/h4-7,10,20H,8H2,1-3H3.
What are the key properties of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 354.23 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 46789976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).