1-[5-bromo-1-[3-(4-methylphenoxy)propyl]indol-3-yl]-2,2,2-trifluoroethanone

C20H17BrF3NO2 — CID 46500454

IUPAC1-[5-bromo-1-[3-(4-methylphenoxy)propyl]indol-3-yl]-2,2,2-trifluoroethanone
SMILESCc1ccc(OCCCn2cc(C(=O)C(F)(F)F)c3cc(Br)ccc32)cc1
InChIInChI=1S/C20H17BrF3NO2/c1-13-3-6-15(7-4-13)27-10-2-9-25-12-17(19(26)20(22,23)24)16-11-14(21)5-8-18(16)25/h3-8,11-12H,2,9-10H2,1H3
InChIKeyAFMIRJYESFBVCR-UHFFFAOYSA-N
MW440.26 g/mol
LogP5.93
Rot. Bonds6

About 1-[5-bromo-1-[3-(4-methylphenoxy)propyl]indol-3-yl]-2,2,2-trifluoroethanone

1-[5-bromo-1-[3-(4-methylphenoxy)propyl]indol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 46500454) has the molecular formula C20H17BrF3NO2 and a molecular weight of 440.26 g/mol. Its IUPAC name is 1-[5-bromo-1-[3-(4-methylphenoxy)propyl]indol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-bromo-1-[3-(4-methylphenoxy)propyl]indol-3-yl]-2,2,2-trifluoroethanone
PubChem CID46500454
Molecular FormulaC20H17BrF3NO2
Molecular Weight440.26 g/mol
Exact Mass439.04
IUPAC Name1-[5-bromo-1-[3-(4-methylphenoxy)propyl]indol-3-yl]-2,2,2-trifluoroethanone
SMILESCc1ccc(OCCCn2cc(C(=O)C(F)(F)F)c3cc(Br)ccc32)cc1
InChIInChI=1S/C20H17BrF3NO2/c1-13-3-6-15(7-4-13)27-10-2-9-25-12-17(19(26)20(22,23)24)16-11-14(21)5-8-18(16)25/h3-8,11-12H,2,9-10H2,1H3
InChIKeyAFMIRJYESFBVCR-UHFFFAOYSA-N
XLogP5.93
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.26
LogP ≤ 55.93
H-Bond Donors ≤ 50
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 1-[5-bromo-1-[3-(4-methylphenoxy)propyl]indol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-bromo-1-[3-(4-methylphenoxy)propyl]indol-3-yl]-2,2,2-trifluoroethanone (CID 46500454) is 1-[5-bromo-1-[3-(4-methylphenoxy)propyl]indol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-bromo-1-[3-(4-methylphenoxy)propyl]indol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-bromo-1-[3-(4-methylphenoxy)propyl]indol-3-yl]-2,2,2-trifluoroethanone is Cc1ccc(OCCCn2cc(C(=O)C(F)(F)F)c3cc(Br)ccc32)cc1.
What is the InChIKey of 1-[5-bromo-1-[3-(4-methylphenoxy)propyl]indol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is AFMIRJYESFBVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF3NO2/c1-13-3-6-15(7-4-13)27-10-2-9-25-12-17(19(26)20(22,23)24)16-11-14(21)5-8-18(16)25/h3-8,11-12H,2,9-10H2,1H3.
What are the key properties of 1-[5-bromo-1-[3-(4-methylphenoxy)propyl]indol-3-yl]-2,2,2-trifluoroethanone?
1-[5-bromo-1-[3-(4-methylphenoxy)propyl]indol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 440.26 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-1-[3-(4-methylphenoxy)propyl]indol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 46500454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).