1-[3-bromo-6-phenylmethoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]ethanone

C25H19BrF3NO2 — CID 59066151

IUPAC1-[3-bromo-6-phenylmethoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]ethanone
SMILESCC(=O)c1c(Br)c2ccc(OCc3ccccc3)cc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H19BrF3NO2/c1-16(31)24-23(26)21-11-10-20(32-15-17-6-3-2-4-7-17)13-22(21)30(24)14-18-8-5-9-19(12-18)25(27,28)29/h2-13H,14-15H2,1H3
InChIKeyJMBXECYYPZTWGO-UHFFFAOYSA-N
MW502.33 g/mol
LogP7.25
Rot. Bonds6

About 1-[3-bromo-6-phenylmethoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]ethanone

1-[3-bromo-6-phenylmethoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]ethanone (PubChem CID 59066151) has the molecular formula C25H19BrF3NO2 and a molecular weight of 502.33 g/mol. Its IUPAC name is 1-[3-bromo-6-phenylmethoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-6-phenylmethoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]ethanone
PubChem CID59066151
Molecular FormulaC25H19BrF3NO2
Molecular Weight502.33 g/mol
Exact Mass501.06
IUPAC Name1-[3-bromo-6-phenylmethoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]ethanone
SMILESCC(=O)c1c(Br)c2ccc(OCc3ccccc3)cc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H19BrF3NO2/c1-16(31)24-23(26)21-11-10-20(32-15-17-6-3-2-4-7-17)13-22(21)30(24)14-18-8-5-9-19(12-18)25(27,28)29/h2-13H,14-15H2,1H3
InChIKeyJMBXECYYPZTWGO-UHFFFAOYSA-N
XLogP7.25
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.33
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-6-phenylmethoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]ethanone?
The IUPAC name of 1-[3-bromo-6-phenylmethoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]ethanone (CID 59066151) is 1-[3-bromo-6-phenylmethoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]ethanone.
What is the SMILES notation for 1-[3-bromo-6-phenylmethoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]ethanone?
The canonical SMILES for 1-[3-bromo-6-phenylmethoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]ethanone is CC(=O)c1c(Br)c2ccc(OCc3ccccc3)cc2n1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-bromo-6-phenylmethoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]ethanone?
The InChIKey is JMBXECYYPZTWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrF3NO2/c1-16(31)24-23(26)21-11-10-20(32-15-17-6-3-2-4-7-17)13-22(21)30(24)14-18-8-5-9-19(12-18)25(27,28)29/h2-13H,14-15H2,1H3.
What are the key properties of 1-[3-bromo-6-phenylmethoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]ethanone?
1-[3-bromo-6-phenylmethoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]ethanone has a molecular weight of 502.33 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-6-phenylmethoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]ethanone is sourced from PubChem (CID 59066151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).