2-chloro-1-[1-(4-chlorophenyl)-2-methyl-6-(oxetan-3-ylmethyl)indol-3-yl]ethanone

C21H19Cl2NO2 — CID 146979641

IUPAC2-chloro-1-[1-(4-chlorophenyl)-2-methyl-6-(oxetan-3-ylmethyl)indol-3-yl]ethanone
SMILESCc1c(C(=O)CCl)c2ccc(CC3COC3)cc2n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19Cl2NO2/c1-13-21(20(25)10-22)18-7-2-14(8-15-11-26-12-15)9-19(18)24(13)17-5-3-16(23)4-6-17/h2-7,9,15H,8,10-12H2,1H3
InChIKeyAOBBUUMHPUCYHD-UHFFFAOYSA-N
MW388.29 g/mol
LogP5.20
Rot. Bonds5

About 2-chloro-1-[1-(4-chlorophenyl)-2-methyl-6-(oxetan-3-ylmethyl)indol-3-yl]ethanone

2-chloro-1-[1-(4-chlorophenyl)-2-methyl-6-(oxetan-3-ylmethyl)indol-3-yl]ethanone (PubChem CID 146979641) has the molecular formula C21H19Cl2NO2 and a molecular weight of 388.29 g/mol. Its IUPAC name is 2-chloro-1-[1-(4-chlorophenyl)-2-methyl-6-(oxetan-3-ylmethyl)indol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[1-(4-chlorophenyl)-2-methyl-6-(oxetan-3-ylmethyl)indol-3-yl]ethanone
PubChem CID146979641
Molecular FormulaC21H19Cl2NO2
Molecular Weight388.29 g/mol
Exact Mass387.08
IUPAC Name2-chloro-1-[1-(4-chlorophenyl)-2-methyl-6-(oxetan-3-ylmethyl)indol-3-yl]ethanone
SMILESCc1c(C(=O)CCl)c2ccc(CC3COC3)cc2n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19Cl2NO2/c1-13-21(20(25)10-22)18-7-2-14(8-15-11-26-12-15)9-19(18)24(13)17-5-3-16(23)4-6-17/h2-7,9,15H,8,10-12H2,1H3
InChIKeyAOBBUUMHPUCYHD-UHFFFAOYSA-N
XLogP5.20
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.29
LogP ≤ 55.20
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-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-1-(4-chlorophenyl)-2-methylindol-6-yl]acetonitrile
CID 153386460
4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-1-(4-chlorophenyl)-2-methylindol-6-yl]butanenitrile
CID 153386485
3-[1-(4-chlorophenyl)-3-[2-(4-cyclobutylbutylideneamino)acetyl]-2-methylindol-6-yl]propanenitrile
CID 153386579
4-[1-(4-chlorophenyl)-3-[2-[(2S)-2-methoxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylindol-6-yl]butanenitrile
CID 153386759
2-chloro-1-(1,2,6-trimethylindol-3-yl)ethanone
CID 935993
1-[6-(aminomethyl)-2-methyl-1-(4-methylphenyl)indol-3-yl]-2-piperidin-1-ylethanone
CID 118086016
1-[3-acetyl-1-(4-chlorophenyl)-5-hydroxy-2-methylindol-6-yl]ethanone
CID 14920247
1-[1-(4-chlorophenyl)-2-methyl-6-[2-(methylsulfanylamino)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone
CID 122694797
1-[1-(4-isocyanophenyl)-2-methyl-6-propylindol-3-yl]-2-piperidin-1-ylethanone
CID 162026605
4-[6-(2-hydroxyethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile
CID 118078513
4-[2-methyl-6-(2-methylpropyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile
CID 155162027
3-[(3-chlorophenyl)methyl]oxetane
CID 129453186

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[1-(4-chlorophenyl)-2-methyl-6-(oxetan-3-ylmethyl)indol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[1-(4-chlorophenyl)-2-methyl-6-(oxetan-3-ylmethyl)indol-3-yl]ethanone (CID 146979641) is 2-chloro-1-[1-(4-chlorophenyl)-2-methyl-6-(oxetan-3-ylmethyl)indol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[1-(4-chlorophenyl)-2-methyl-6-(oxetan-3-ylmethyl)indol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[1-(4-chlorophenyl)-2-methyl-6-(oxetan-3-ylmethyl)indol-3-yl]ethanone is Cc1c(C(=O)CCl)c2ccc(CC3COC3)cc2n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-chloro-1-[1-(4-chlorophenyl)-2-methyl-6-(oxetan-3-ylmethyl)indol-3-yl]ethanone?
The InChIKey is AOBBUUMHPUCYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO2/c1-13-21(20(25)10-22)18-7-2-14(8-15-11-26-12-15)9-19(18)24(13)17-5-3-16(23)4-6-17/h2-7,9,15H,8,10-12H2,1H3.
What are the key properties of 2-chloro-1-[1-(4-chlorophenyl)-2-methyl-6-(oxetan-3-ylmethyl)indol-3-yl]ethanone?
2-chloro-1-[1-(4-chlorophenyl)-2-methyl-6-(oxetan-3-ylmethyl)indol-3-yl]ethanone has a molecular weight of 388.29 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-(4-chlorophenyl)-2-methyl-6-(oxetan-3-ylmethyl)indol-3-yl]ethanone is sourced from PubChem (CID 146979641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).