3-[(2-bromo-4-chlorophenyl)methyl]-5-fluoro-2-methyl-1H-indole

C16H12BrClFN — CID 172635507

IUPAC3-[(2-bromo-4-chlorophenyl)methyl]-5-fluoro-2-methyl-1H-indole
SMILESCc1[nH]c2ccc(F)cc2c1Cc1ccc(Cl)cc1Br
InChIInChI=1S/C16H12BrClFN/c1-9-13(6-10-2-3-11(18)7-15(10)17)14-8-12(19)4-5-16(14)20-9/h2-5,7-8,20H,6H2,1H3
InChIKeyZJKKONRIEXKWTK-UHFFFAOYSA-N
MW352.63 g/mol
LogP5.62
Rot. Bonds2

About 3-[(2-bromo-4-chlorophenyl)methyl]-5-fluoro-2-methyl-1H-indole

3-[(2-bromo-4-chlorophenyl)methyl]-5-fluoro-2-methyl-1H-indole (PubChem CID 172635507) has the molecular formula C16H12BrClFN and a molecular weight of 352.63 g/mol. Its IUPAC name is 3-[(2-bromo-4-chlorophenyl)methyl]-5-fluoro-2-methyl-1H-indole.

Molecular Properties

Compound Name3-[(2-bromo-4-chlorophenyl)methyl]-5-fluoro-2-methyl-1H-indole
PubChem CID172635507
Molecular FormulaC16H12BrClFN
Molecular Weight352.63 g/mol
Exact Mass350.98
IUPAC Name3-[(2-bromo-4-chlorophenyl)methyl]-5-fluoro-2-methyl-1H-indole
SMILESCc1[nH]c2ccc(F)cc2c1Cc1ccc(Cl)cc1Br
InChIInChI=1S/C16H12BrClFN/c1-9-13(6-10-2-3-11(18)7-15(10)17)14-8-12(19)4-5-16(14)20-9/h2-5,7-8,20H,6H2,1H3
InChIKeyZJKKONRIEXKWTK-UHFFFAOYSA-N
XLogP5.62
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.63
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-chlorophenyl)methyl]-5-fluoro-2-methyl-1H-indole?
The IUPAC name of 3-[(2-bromo-4-chlorophenyl)methyl]-5-fluoro-2-methyl-1H-indole (CID 172635507) is 3-[(2-bromo-4-chlorophenyl)methyl]-5-fluoro-2-methyl-1H-indole.
What is the SMILES notation for 3-[(2-bromo-4-chlorophenyl)methyl]-5-fluoro-2-methyl-1H-indole?
The canonical SMILES for 3-[(2-bromo-4-chlorophenyl)methyl]-5-fluoro-2-methyl-1H-indole is Cc1[nH]c2ccc(F)cc2c1Cc1ccc(Cl)cc1Br.
What is the InChIKey of 3-[(2-bromo-4-chlorophenyl)methyl]-5-fluoro-2-methyl-1H-indole?
The InChIKey is ZJKKONRIEXKWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClFN/c1-9-13(6-10-2-3-11(18)7-15(10)17)14-8-12(19)4-5-16(14)20-9/h2-5,7-8,20H,6H2,1H3.
What are the key properties of 3-[(2-bromo-4-chlorophenyl)methyl]-5-fluoro-2-methyl-1H-indole?
3-[(2-bromo-4-chlorophenyl)methyl]-5-fluoro-2-methyl-1H-indole has a molecular weight of 352.63 g/mol, XLogP of 5.62, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-chlorophenyl)methyl]-5-fluoro-2-methyl-1H-indole is sourced from PubChem (CID 172635507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).