1-[5-bromo-1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone

C19H15BrF3NO3 — CID 46500473

IUPAC1-[5-bromo-1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone
SMILESCOc1ccc(OCCn2cc(C(=O)C(F)(F)F)c3cc(Br)ccc32)cc1
InChIInChI=1S/C19H15BrF3NO3/c1-26-13-3-5-14(6-4-13)27-9-8-24-11-16(18(25)19(21,22)23)15-10-12(20)2-7-17(15)24/h2-7,10-11H,8-9H2,1H3
InChIKeyMQVFGYISOQFZAJ-UHFFFAOYSA-N
MW442.23 g/mol
LogP5.24
Rot. Bonds6

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

1-[5-bromo-1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 46500473) has the molecular formula C19H15BrF3NO3 and a molecular weight of 442.23 g/mol. Its IUPAC name is 1-[5-bromo-1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-bromo-1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone
PubChem CID46500473
Molecular FormulaC19H15BrF3NO3
Molecular Weight442.23 g/mol
Exact Mass441.02
IUPAC Name1-[5-bromo-1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone
SMILESCOc1ccc(OCCn2cc(C(=O)C(F)(F)F)c3cc(Br)ccc32)cc1
InChIInChI=1S/C19H15BrF3NO3/c1-26-13-3-5-14(6-4-13)27-9-8-24-11-16(18(25)19(21,22)23)15-10-12(20)2-7-17(15)24/h2-7,10-11H,8-9H2,1H3
InChIKeyMQVFGYISOQFZAJ-UHFFFAOYSA-N
XLogP5.24
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.23
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-bromo-1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone (CID 46500473) is 1-[5-bromo-1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-bromo-1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-bromo-1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone is COc1ccc(OCCn2cc(C(=O)C(F)(F)F)c3cc(Br)ccc32)cc1.
What is the InChIKey of 1-[5-bromo-1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is MQVFGYISOQFZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF3NO3/c1-26-13-3-5-14(6-4-13)27-9-8-24-11-16(18(25)19(21,22)23)15-10-12(20)2-7-17(15)24/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 1-[5-bromo-1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone?
1-[5-bromo-1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 442.23 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 46500473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).