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

C16H13BrFN — CID 172635495

IUPAC3-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-1H-indole
SMILESCc1[nH]c2ccccc2c1Cc1cc(F)ccc1Br
InChIInChI=1S/C16H13BrFN/c1-10-14(13-4-2-3-5-16(13)19-10)9-11-8-12(18)6-7-15(11)17/h2-8,19H,9H2,1H3
InChIKeyOYENHTDTVMGPDF-UHFFFAOYSA-N
MW318.19 g/mol
LogP4.97
Rot. Bonds2

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

3-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-1H-indole (PubChem CID 172635495) has the molecular formula C16H13BrFN and a molecular weight of 318.19 g/mol. Its IUPAC name is 3-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-1H-indole.

Molecular Properties

Compound Name3-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-1H-indole
PubChem CID172635495
Molecular FormulaC16H13BrFN
Molecular Weight318.19 g/mol
Exact Mass317.02
IUPAC Name3-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-1H-indole
SMILESCc1[nH]c2ccccc2c1Cc1cc(F)ccc1Br
InChIInChI=1S/C16H13BrFN/c1-10-14(13-4-2-3-5-16(13)19-10)9-11-8-12(18)6-7-15(11)17/h2-8,19H,9H2,1H3
InChIKeyOYENHTDTVMGPDF-UHFFFAOYSA-N
XLogP4.97
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 54.97
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-5-fluorophenyl)methyl]-2-methyl-1H-indole?
The IUPAC name of 3-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-1H-indole (CID 172635495) is 3-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-1H-indole.
What is the SMILES notation for 3-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-1H-indole?
The canonical SMILES for 3-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-1H-indole is Cc1[nH]c2ccccc2c1Cc1cc(F)ccc1Br.
What is the InChIKey of 3-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-1H-indole?
The InChIKey is OYENHTDTVMGPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN/c1-10-14(13-4-2-3-5-16(13)19-10)9-11-8-12(18)6-7-15(11)17/h2-8,19H,9H2,1H3.
What are the key properties of 3-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-1H-indole?
3-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-1H-indole has a molecular weight of 318.19 g/mol, XLogP of 4.97, 2 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-methyl-1H-indole is sourced from PubChem (CID 172635495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).