3-(chloromethyl)-4-fluoro-2,7-dimethyl-1H-indole

C11H11ClFN — CID 130050200

IUPAC3-(chloromethyl)-4-fluoro-2,7-dimethyl-1H-indole
SMILESCc1[nH]c2c(C)ccc(F)c2c1CCl
InChIInChI=1S/C11H11ClFN/c1-6-3-4-9(13)10-8(5-12)7(2)14-11(6)10/h3-4,14H,5H2,1-2H3
InChIKeyRUWHITUKMFKXNZ-UHFFFAOYSA-N
MW211.67 g/mol
LogP3.66
Rot. Bonds1

About 3-(chloromethyl)-4-fluoro-2,7-dimethyl-1H-indole

3-(chloromethyl)-4-fluoro-2,7-dimethyl-1H-indole (PubChem CID 130050200) has the molecular formula C11H11ClFN and a molecular weight of 211.67 g/mol. Its IUPAC name is 3-(chloromethyl)-4-fluoro-2,7-dimethyl-1H-indole.

Molecular Properties

Compound Name3-(chloromethyl)-4-fluoro-2,7-dimethyl-1H-indole
PubChem CID130050200
Molecular FormulaC11H11ClFN
Molecular Weight211.67 g/mol
Exact Mass211.06
IUPAC Name3-(chloromethyl)-4-fluoro-2,7-dimethyl-1H-indole
SMILESCc1[nH]c2c(C)ccc(F)c2c1CCl
InChIInChI=1S/C11H11ClFN/c1-6-3-4-9(13)10-8(5-12)7(2)14-11(6)10/h3-4,14H,5H2,1-2H3
InChIKeyRUWHITUKMFKXNZ-UHFFFAOYSA-N
XLogP3.66
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.67
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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-(chloromethyl)-4-fluoro-2,7-dimethyl-1H-indole?
The IUPAC name of 3-(chloromethyl)-4-fluoro-2,7-dimethyl-1H-indole (CID 130050200) is 3-(chloromethyl)-4-fluoro-2,7-dimethyl-1H-indole.
What is the SMILES notation for 3-(chloromethyl)-4-fluoro-2,7-dimethyl-1H-indole?
The canonical SMILES for 3-(chloromethyl)-4-fluoro-2,7-dimethyl-1H-indole is Cc1[nH]c2c(C)ccc(F)c2c1CCl.
What is the InChIKey of 3-(chloromethyl)-4-fluoro-2,7-dimethyl-1H-indole?
The InChIKey is RUWHITUKMFKXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN/c1-6-3-4-9(13)10-8(5-12)7(2)14-11(6)10/h3-4,14H,5H2,1-2H3.
What are the key properties of 3-(chloromethyl)-4-fluoro-2,7-dimethyl-1H-indole?
3-(chloromethyl)-4-fluoro-2,7-dimethyl-1H-indole has a molecular weight of 211.67 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-fluoro-2,7-dimethyl-1H-indole is sourced from PubChem (CID 130050200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).