1-(4,5,6-trichloro-1,3-dimethylindol-2-yl)ethanone

C12H10Cl3NO — CID 22097898

IUPAC1-(4,5,6-trichloro-1,3-dimethylindol-2-yl)ethanone
SMILESCC(=O)c1c(C)c2c(Cl)c(Cl)c(Cl)cc2n1C
InChIInChI=1S/C12H10Cl3NO/c1-5-9-8(16(3)12(5)6(2)17)4-7(13)10(14)11(9)15/h4H,1-3H3
InChIKeyFNYOXNACJYQUBG-UHFFFAOYSA-N
MW290.58 g/mol
LogP4.65
Rot. Bonds1

About 1-(4,5,6-trichloro-1,3-dimethylindol-2-yl)ethanone

1-(4,5,6-trichloro-1,3-dimethylindol-2-yl)ethanone (PubChem CID 22097898) has the molecular formula C12H10Cl3NO and a molecular weight of 290.58 g/mol. Its IUPAC name is 1-(4,5,6-trichloro-1,3-dimethylindol-2-yl)ethanone.

Molecular Properties

Compound Name1-(4,5,6-trichloro-1,3-dimethylindol-2-yl)ethanone
PubChem CID22097898
Molecular FormulaC12H10Cl3NO
Molecular Weight290.58 g/mol
Exact Mass288.98
IUPAC Name1-(4,5,6-trichloro-1,3-dimethylindol-2-yl)ethanone
SMILESCC(=O)c1c(C)c2c(Cl)c(Cl)c(Cl)cc2n1C
InChIInChI=1S/C12H10Cl3NO/c1-5-9-8(16(3)12(5)6(2)17)4-7(13)10(14)11(9)15/h4H,1-3H3
InChIKeyFNYOXNACJYQUBG-UHFFFAOYSA-N
XLogP4.65
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.58
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5,6-trichloro-1,3-dimethylindol-2-yl)ethanone?
The IUPAC name of 1-(4,5,6-trichloro-1,3-dimethylindol-2-yl)ethanone (CID 22097898) is 1-(4,5,6-trichloro-1,3-dimethylindol-2-yl)ethanone.
What is the SMILES notation for 1-(4,5,6-trichloro-1,3-dimethylindol-2-yl)ethanone?
The canonical SMILES for 1-(4,5,6-trichloro-1,3-dimethylindol-2-yl)ethanone is CC(=O)c1c(C)c2c(Cl)c(Cl)c(Cl)cc2n1C.
What is the InChIKey of 1-(4,5,6-trichloro-1,3-dimethylindol-2-yl)ethanone?
The InChIKey is FNYOXNACJYQUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl3NO/c1-5-9-8(16(3)12(5)6(2)17)4-7(13)10(14)11(9)15/h4H,1-3H3.
What are the key properties of 1-(4,5,6-trichloro-1,3-dimethylindol-2-yl)ethanone?
1-(4,5,6-trichloro-1,3-dimethylindol-2-yl)ethanone has a molecular weight of 290.58 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5,6-trichloro-1,3-dimethylindol-2-yl)ethanone is sourced from PubChem (CID 22097898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).