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

C21H14BrClFN — CID 172635491

IUPAC3-[(2-bromo-5-fluorophenyl)methyl]-2-(4-chlorophenyl)-1H-indole
SMILESFc1ccc(Br)c(Cc2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)c1
InChIInChI=1S/C21H14BrClFN/c22-19-10-9-16(24)11-14(19)12-18-17-3-1-2-4-20(17)25-21(18)13-5-7-15(23)8-6-13/h1-11,25H,12H2
InChIKeyMLYSBJQZVPZMHP-UHFFFAOYSA-N
MW414.71 g/mol
LogP6.98
Rot. Bonds3

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

3-[(2-bromo-5-fluorophenyl)methyl]-2-(4-chlorophenyl)-1H-indole (PubChem CID 172635491) has the molecular formula C21H14BrClFN and a molecular weight of 414.71 g/mol. Its IUPAC name is 3-[(2-bromo-5-fluorophenyl)methyl]-2-(4-chlorophenyl)-1H-indole.

Molecular Properties

Compound Name3-[(2-bromo-5-fluorophenyl)methyl]-2-(4-chlorophenyl)-1H-indole
PubChem CID172635491
Molecular FormulaC21H14BrClFN
Molecular Weight414.71 g/mol
Exact Mass413.00
IUPAC Name3-[(2-bromo-5-fluorophenyl)methyl]-2-(4-chlorophenyl)-1H-indole
SMILESFc1ccc(Br)c(Cc2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)c1
InChIInChI=1S/C21H14BrClFN/c22-19-10-9-16(24)11-14(19)12-18-17-3-1-2-4-20(17)25-21(18)13-5-7-15(23)8-6-13/h1-11,25H,12H2
InChIKeyMLYSBJQZVPZMHP-UHFFFAOYSA-N
XLogP6.98
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.71
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-fluorophenyl)methyl]-2-(4-chlorophenyl)-1H-indole?
The IUPAC name of 3-[(2-bromo-5-fluorophenyl)methyl]-2-(4-chlorophenyl)-1H-indole (CID 172635491) is 3-[(2-bromo-5-fluorophenyl)methyl]-2-(4-chlorophenyl)-1H-indole.
What is the SMILES notation for 3-[(2-bromo-5-fluorophenyl)methyl]-2-(4-chlorophenyl)-1H-indole?
The canonical SMILES for 3-[(2-bromo-5-fluorophenyl)methyl]-2-(4-chlorophenyl)-1H-indole is Fc1ccc(Br)c(Cc2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)c1.
What is the InChIKey of 3-[(2-bromo-5-fluorophenyl)methyl]-2-(4-chlorophenyl)-1H-indole?
The InChIKey is MLYSBJQZVPZMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrClFN/c22-19-10-9-16(24)11-14(19)12-18-17-3-1-2-4-20(17)25-21(18)13-5-7-15(23)8-6-13/h1-11,25H,12H2.
What are the key properties of 3-[(2-bromo-5-fluorophenyl)methyl]-2-(4-chlorophenyl)-1H-indole?
3-[(2-bromo-5-fluorophenyl)methyl]-2-(4-chlorophenyl)-1H-indole has a molecular weight of 414.71 g/mol, XLogP of 6.98, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-fluorophenyl)methyl]-2-(4-chlorophenyl)-1H-indole is sourced from PubChem (CID 172635491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).