1-[1-benzyl-5-methoxy-2-(trifluoromethyl)indol-3-yl]-2,2,2-trifluoroethanone

C19H13F6NO2 — CID 162714678

IUPAC1-[1-benzyl-5-methoxy-2-(trifluoromethyl)indol-3-yl]-2,2,2-trifluoroethanone
SMILESCOc1ccc2c(c1)c(C(=O)C(F)(F)F)c(C(F)(F)F)n2Cc1ccccc1
InChIInChI=1S/C19H13F6NO2/c1-28-12-7-8-14-13(9-12)15(17(27)19(23,24)25)16(18(20,21)22)26(14)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyRNTXBEHKMASFLU-UHFFFAOYSA-N
MW401.31 g/mol
LogP5.46
Rot. Bonds4

About 1-[1-benzyl-5-methoxy-2-(trifluoromethyl)indol-3-yl]-2,2,2-trifluoroethanone

1-[1-benzyl-5-methoxy-2-(trifluoromethyl)indol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 162714678) has the molecular formula C19H13F6NO2 and a molecular weight of 401.31 g/mol. Its IUPAC name is 1-[1-benzyl-5-methoxy-2-(trifluoromethyl)indol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-benzyl-5-methoxy-2-(trifluoromethyl)indol-3-yl]-2,2,2-trifluoroethanone
PubChem CID162714678
Molecular FormulaC19H13F6NO2
Molecular Weight401.31 g/mol
Exact Mass401.09
IUPAC Name1-[1-benzyl-5-methoxy-2-(trifluoromethyl)indol-3-yl]-2,2,2-trifluoroethanone
SMILESCOc1ccc2c(c1)c(C(=O)C(F)(F)F)c(C(F)(F)F)n2Cc1ccccc1
InChIInChI=1S/C19H13F6NO2/c1-28-12-7-8-14-13(9-12)15(17(27)19(23,24)25)16(18(20,21)22)26(14)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyRNTXBEHKMASFLU-UHFFFAOYSA-N
XLogP5.46
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.31
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-5-methoxy-2-(trifluoromethyl)indol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-benzyl-5-methoxy-2-(trifluoromethyl)indol-3-yl]-2,2,2-trifluoroethanone (CID 162714678) is 1-[1-benzyl-5-methoxy-2-(trifluoromethyl)indol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-benzyl-5-methoxy-2-(trifluoromethyl)indol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-benzyl-5-methoxy-2-(trifluoromethyl)indol-3-yl]-2,2,2-trifluoroethanone is COc1ccc2c(c1)c(C(=O)C(F)(F)F)c(C(F)(F)F)n2Cc1ccccc1.
What is the InChIKey of 1-[1-benzyl-5-methoxy-2-(trifluoromethyl)indol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is RNTXBEHKMASFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6NO2/c1-28-12-7-8-14-13(9-12)15(17(27)19(23,24)25)16(18(20,21)22)26(14)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of 1-[1-benzyl-5-methoxy-2-(trifluoromethyl)indol-3-yl]-2,2,2-trifluoroethanone?
1-[1-benzyl-5-methoxy-2-(trifluoromethyl)indol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 401.31 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-5-methoxy-2-(trifluoromethyl)indol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 162714678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).