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

C17H15BrFNO — CID 172635508

IUPAC3-[(2-bromo-4-methoxyphenyl)methyl]-5-fluoro-2-methyl-1H-indole
SMILESCOc1ccc(Cc2c(C)[nH]c3ccc(F)cc23)c(Br)c1
InChIInChI=1S/C17H15BrFNO/c1-10-14(15-8-12(19)4-6-17(15)20-10)7-11-3-5-13(21-2)9-16(11)18/h3-6,8-9,20H,7H2,1-2H3
InChIKeyROSLFFAEFYFLHH-UHFFFAOYSA-N
MW348.22 g/mol
LogP4.98
Rot. Bonds3

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

3-[(2-bromo-4-methoxyphenyl)methyl]-5-fluoro-2-methyl-1H-indole (PubChem CID 172635508) has the molecular formula C17H15BrFNO and a molecular weight of 348.22 g/mol. Its IUPAC name is 3-[(2-bromo-4-methoxyphenyl)methyl]-5-fluoro-2-methyl-1H-indole.

Molecular Properties

Compound Name3-[(2-bromo-4-methoxyphenyl)methyl]-5-fluoro-2-methyl-1H-indole
PubChem CID172635508
Molecular FormulaC17H15BrFNO
Molecular Weight348.22 g/mol
Exact Mass347.03
IUPAC Name3-[(2-bromo-4-methoxyphenyl)methyl]-5-fluoro-2-methyl-1H-indole
SMILESCOc1ccc(Cc2c(C)[nH]c3ccc(F)cc23)c(Br)c1
InChIInChI=1S/C17H15BrFNO/c1-10-14(15-8-12(19)4-6-17(15)20-10)7-11-3-5-13(21-2)9-16(11)18/h3-6,8-9,20H,7H2,1-2H3
InChIKeyROSLFFAEFYFLHH-UHFFFAOYSA-N
XLogP4.98
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-methoxyphenyl)methyl]-5-fluoro-2-methyl-1H-indole?
The IUPAC name of 3-[(2-bromo-4-methoxyphenyl)methyl]-5-fluoro-2-methyl-1H-indole (CID 172635508) is 3-[(2-bromo-4-methoxyphenyl)methyl]-5-fluoro-2-methyl-1H-indole.
What is the SMILES notation for 3-[(2-bromo-4-methoxyphenyl)methyl]-5-fluoro-2-methyl-1H-indole?
The canonical SMILES for 3-[(2-bromo-4-methoxyphenyl)methyl]-5-fluoro-2-methyl-1H-indole is COc1ccc(Cc2c(C)[nH]c3ccc(F)cc23)c(Br)c1.
What is the InChIKey of 3-[(2-bromo-4-methoxyphenyl)methyl]-5-fluoro-2-methyl-1H-indole?
The InChIKey is ROSLFFAEFYFLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO/c1-10-14(15-8-12(19)4-6-17(15)20-10)7-11-3-5-13(21-2)9-16(11)18/h3-6,8-9,20H,7H2,1-2H3.
What are the key properties of 3-[(2-bromo-4-methoxyphenyl)methyl]-5-fluoro-2-methyl-1H-indole?
3-[(2-bromo-4-methoxyphenyl)methyl]-5-fluoro-2-methyl-1H-indole has a molecular weight of 348.22 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-methoxyphenyl)methyl]-5-fluoro-2-methyl-1H-indole is sourced from PubChem (CID 172635508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).