2-bromo-1-[2-chloro-1-(methoxymethyl)indol-3-yl]ethanone

C12H11BrClNO2 — CID 640804

IUPAC2-bromo-1-[2-chloro-1-(methoxymethyl)indol-3-yl]ethanone
SMILESCOCn1c(Cl)c(C(=O)CBr)c2ccccc21
InChIInChI=1S/C12H11BrClNO2/c1-17-7-15-9-5-3-2-4-8(9)11(12(15)14)10(16)6-13/h2-5H,6-7H2,1H3
InChIKeyCKNXPDQOGPIYJQ-UHFFFAOYSA-N
MW316.58 g/mol
LogP3.48
Rot. Bonds4

About 2-bromo-1-[2-chloro-1-(methoxymethyl)indol-3-yl]ethanone

2-bromo-1-[2-chloro-1-(methoxymethyl)indol-3-yl]ethanone (PubChem CID 640804) has the molecular formula C12H11BrClNO2 and a molecular weight of 316.58 g/mol. Its IUPAC name is 2-bromo-1-[2-chloro-1-(methoxymethyl)indol-3-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[2-chloro-1-(methoxymethyl)indol-3-yl]ethanone
PubChem CID640804
Molecular FormulaC12H11BrClNO2
Molecular Weight316.58 g/mol
Exact Mass314.97
IUPAC Name2-bromo-1-[2-chloro-1-(methoxymethyl)indol-3-yl]ethanone
SMILESCOCn1c(Cl)c(C(=O)CBr)c2ccccc21
InChIInChI=1S/C12H11BrClNO2/c1-17-7-15-9-5-3-2-4-8(9)11(12(15)14)10(16)6-13/h2-5H,6-7H2,1H3
InChIKeyCKNXPDQOGPIYJQ-UHFFFAOYSA-N
XLogP3.48
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.58
LogP ≤ 53.48
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

1-(2-chloro-1-propylindol-3-yl)ethanone
CID 82268364
CID 87839155
CID 87839155
1-[2-chloro-1-(3-methylbut-3-enyl)indol-3-yl]ethanone
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1-(1-benzyl-2-chloroindol-3-yl)-3-phenylprop-2-yn-1-one
CID 155167852
methyl 2-carbazol-9-ylacetate
CID 3745219
(4Z)-4-[[2-chloro-1-(methoxymethyl)indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 171983480
1-[2-chloro-1-(4-phenylbut-3-ynyl)indol-3-yl]ethanone
CID 53386957
carbazol-9-ylmethyl propanoate
CID 122502701
[1-(11-methoxyundecyl)-2-methylindol-3-yl]-phenylmethanone
CID 70528535
(2-chlorophenyl)-(1-ethyl-2-phenylindol-3-yl)methanone
CID 154139542
1-(3-bromo-2-methylindol-1-yl)-3-methoxypropan-2-one
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[1-(methoxymethyl)benzimidazol-2-yl]carbamic acid
CID 156529117

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-chloro-1-(methoxymethyl)indol-3-yl]ethanone?
The IUPAC name of 2-bromo-1-[2-chloro-1-(methoxymethyl)indol-3-yl]ethanone (CID 640804) is 2-bromo-1-[2-chloro-1-(methoxymethyl)indol-3-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[2-chloro-1-(methoxymethyl)indol-3-yl]ethanone?
The canonical SMILES for 2-bromo-1-[2-chloro-1-(methoxymethyl)indol-3-yl]ethanone is COCn1c(Cl)c(C(=O)CBr)c2ccccc21.
What is the InChIKey of 2-bromo-1-[2-chloro-1-(methoxymethyl)indol-3-yl]ethanone?
The InChIKey is CKNXPDQOGPIYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNO2/c1-17-7-15-9-5-3-2-4-8(9)11(12(15)14)10(16)6-13/h2-5H,6-7H2,1H3.
What are the key properties of 2-bromo-1-[2-chloro-1-(methoxymethyl)indol-3-yl]ethanone?
2-bromo-1-[2-chloro-1-(methoxymethyl)indol-3-yl]ethanone has a molecular weight of 316.58 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-chloro-1-(methoxymethyl)indol-3-yl]ethanone is sourced from PubChem (CID 640804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).