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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Related Compounds

1-benzyl-6-methoxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)indole
CID 134907072
[1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone
CID 67245410
[1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-phenyl-1,3-oxazol-2-yl)methanone
CID 67244459
[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-phenyl-1,3-oxazol-5-yl)methanone;[1-[(4-chlorophenyl)methyl]-5-hydroxy-2-(trifluoromethyl)indol-3-yl]-(2-phenyl-1,3-oxazol-5-yl)methanone;[1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(2-phenyl-1,3-oxazol-5-yl)methanone
CID 87661328
[1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-3-yl-1,3-oxazol-5-yl)methanone
CID 67242807
[1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanone
CID 67244712
2-[1-benzyl-5-methoxy-2-(4-methoxyphenyl)indol-3-yl]acetic acid
CID 67748943
2-[1-benzyl-2-(4-fluorophenyl)-5-methoxyindol-3-yl]acetic acid
CID 67649862
[1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)methanone
CID 67244053
2-[5-methoxy-2-methyl-1-[(4-phenylmethoxyphenyl)methyl]indol-3-yl]acetic acid
CID 21191889
2-(9-benzyl-4-ethyl-6-methoxy-1-methylsulfanylcarbazol-2-yl)acetic acid
CID 67696118
2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetic acid
CID 21191884

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).