6-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine

C22H26BrFN2O — CID 138734235

IUPAC6-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine
SMILESCNCCCCCCOc1ccc(-c2cn(C)c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C22H26BrFN2O/c1-25-11-5-3-4-6-12-27-17-8-10-18(21(24)14-17)20-15-26(2)22-13-16(23)7-9-19(20)22/h7-10,13-15,25H,3-6,11-12H2,1-2H3
InChIKeyJRAAWHSQXPKEBL-UHFFFAOYSA-N
MW433.37 g/mol
LogP5.91
Rot. Bonds9

About 6-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine

6-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine (PubChem CID 138734235) has the molecular formula C22H26BrFN2O and a molecular weight of 433.37 g/mol. Its IUPAC name is 6-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine.

Molecular Properties

Compound Name6-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine
PubChem CID138734235
Molecular FormulaC22H26BrFN2O
Molecular Weight433.37 g/mol
Exact Mass432.12
IUPAC Name6-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine
SMILESCNCCCCCCOc1ccc(-c2cn(C)c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C22H26BrFN2O/c1-25-11-5-3-4-6-12-27-17-8-10-18(21(24)14-17)20-15-26(2)22-13-16(23)7-9-19(20)22/h7-10,13-15,25H,3-6,11-12H2,1-2H3
InChIKeyJRAAWHSQXPKEBL-UHFFFAOYSA-N
XLogP5.91
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.37
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine?
The IUPAC name of 6-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine (CID 138734235) is 6-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine.
What is the SMILES notation for 6-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine?
The canonical SMILES for 6-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine is CNCCCCCCOc1ccc(-c2cn(C)c3cc(Br)ccc23)c(F)c1.
What is the InChIKey of 6-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine?
The InChIKey is JRAAWHSQXPKEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrFN2O/c1-25-11-5-3-4-6-12-27-17-8-10-18(21(24)14-17)20-15-26(2)22-13-16(23)7-9-19(20)22/h7-10,13-15,25H,3-6,11-12H2,1-2H3.
What are the key properties of 6-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine?
6-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine has a molecular weight of 433.37 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine is sourced from PubChem (CID 138734235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).