3-(bromomethyl)-5-methoxy-2-methyl-1-methylsulfonylindole

C12H14BrNO3S — CID 22262941

IUPAC3-(bromomethyl)-5-methoxy-2-methyl-1-methylsulfonylindole
SMILESCOc1ccc2c(c1)c(CBr)c(C)n2S(C)(=O)=O
InChIInChI=1S/C12H14BrNO3S/c1-8-11(7-13)10-6-9(17-2)4-5-12(10)14(8)18(3,15)16/h4-6H,7H2,1-3H3
InChIKeyCEKIQBCVDCBFEX-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.66
Rot. Bonds3

About 3-(bromomethyl)-5-methoxy-2-methyl-1-methylsulfonylindole

3-(bromomethyl)-5-methoxy-2-methyl-1-methylsulfonylindole (PubChem CID 22262941) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 3-(bromomethyl)-5-methoxy-2-methyl-1-methylsulfonylindole.

Molecular Properties

Compound Name3-(bromomethyl)-5-methoxy-2-methyl-1-methylsulfonylindole
PubChem CID22262941
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name3-(bromomethyl)-5-methoxy-2-methyl-1-methylsulfonylindole
SMILESCOc1ccc2c(c1)c(CBr)c(C)n2S(C)(=O)=O
InChIInChI=1S/C12H14BrNO3S/c1-8-11(7-13)10-6-9(17-2)4-5-12(10)14(8)18(3,15)16/h4-6H,7H2,1-3H3
InChIKeyCEKIQBCVDCBFEX-UHFFFAOYSA-N
XLogP2.66
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-methoxy-2-methyl-1-methylsulfonylindole?
The IUPAC name of 3-(bromomethyl)-5-methoxy-2-methyl-1-methylsulfonylindole (CID 22262941) is 3-(bromomethyl)-5-methoxy-2-methyl-1-methylsulfonylindole.
What is the SMILES notation for 3-(bromomethyl)-5-methoxy-2-methyl-1-methylsulfonylindole?
The canonical SMILES for 3-(bromomethyl)-5-methoxy-2-methyl-1-methylsulfonylindole is COc1ccc2c(c1)c(CBr)c(C)n2S(C)(=O)=O.
What is the InChIKey of 3-(bromomethyl)-5-methoxy-2-methyl-1-methylsulfonylindole?
The InChIKey is CEKIQBCVDCBFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-8-11(7-13)10-6-9(17-2)4-5-12(10)14(8)18(3,15)16/h4-6H,7H2,1-3H3.
What are the key properties of 3-(bromomethyl)-5-methoxy-2-methyl-1-methylsulfonylindole?
3-(bromomethyl)-5-methoxy-2-methyl-1-methylsulfonylindole has a molecular weight of 332.22 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-methoxy-2-methyl-1-methylsulfonylindole is sourced from PubChem (CID 22262941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).