[5-amino-2-(trifluoromethyl)indol-1-yl]-(4-methoxy-3-methylphenyl)methanone

C18H15F3N2O2 — CID 112534167

IUPAC[5-amino-2-(trifluoromethyl)indol-1-yl]-(4-methoxy-3-methylphenyl)methanone
SMILESCOc1ccc(C(=O)n2c(C(F)(F)F)cc3cc(N)ccc32)cc1C
InChIInChI=1S/C18H15F3N2O2/c1-10-7-11(3-6-15(10)25-2)17(24)23-14-5-4-13(22)8-12(14)9-16(23)18(19,20)21/h3-9H,22H2,1-2H3
InChIKeyRGAOQNXTZRTEDY-UHFFFAOYSA-N
MW348.32 g/mol
LogP4.25
Rot. Bonds2

About [5-amino-2-(trifluoromethyl)indol-1-yl]-(4-methoxy-3-methylphenyl)methanone

[5-amino-2-(trifluoromethyl)indol-1-yl]-(4-methoxy-3-methylphenyl)methanone (PubChem CID 112534167) has the molecular formula C18H15F3N2O2 and a molecular weight of 348.32 g/mol. Its IUPAC name is [5-amino-2-(trifluoromethyl)indol-1-yl]-(4-methoxy-3-methylphenyl)methanone.

Molecular Properties

Compound Name[5-amino-2-(trifluoromethyl)indol-1-yl]-(4-methoxy-3-methylphenyl)methanone
PubChem CID112534167
Molecular FormulaC18H15F3N2O2
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Name[5-amino-2-(trifluoromethyl)indol-1-yl]-(4-methoxy-3-methylphenyl)methanone
SMILESCOc1ccc(C(=O)n2c(C(F)(F)F)cc3cc(N)ccc32)cc1C
InChIInChI=1S/C18H15F3N2O2/c1-10-7-11(3-6-15(10)25-2)17(24)23-14-5-4-13(22)8-12(14)9-16(23)18(19,20)21/h3-9H,22H2,1-2H3
InChIKeyRGAOQNXTZRTEDY-UHFFFAOYSA-N
XLogP4.25
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[5-amino-2-(trifluoromethyl)indol-1-yl]-(3-chlorophenyl)methanone
CID 112534117
1-[5-amino-2-(trifluoromethyl)indol-1-yl]-2,2-dimethylpropan-1-one
CID 112534151
1-[5-amino-2-(trifluoromethyl)indol-1-yl]-2-(4-chlorophenyl)ethanone
CID 112534129
3,3,3-trifluoro-1-(4-methoxy-3-methylphenyl)-2-(trifluoromethyl)propan-1-one
CID 103309388
1-[4-(4-methoxy-3-methylbenzoyl)piperazin-1-yl]ethanone
CID 110761022
1-(4-methoxy-3-methylphenyl)-2,2-dimethylpropan-1-one
CID 15324535
(5-amino-2-fluoro-3-methylphenyl)-(4-methoxy-3-methylphenyl)methanone
CID 103298336
1-[2-(4-methoxy-3-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]ethanone
CID 121342415
1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 12610098
2-hydroxy-1-(4-methoxy-3-methylphenyl)-2-methylpropan-1-one
CID 116920361
(4-cyclopropylidenepiperidin-1-yl)-(4-methoxy-3-methylphenyl)methanone
CID 121187072
1-(4-methoxy-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206599

Frequently Asked Questions

What is the IUPAC name of [5-amino-2-(trifluoromethyl)indol-1-yl]-(4-methoxy-3-methylphenyl)methanone?
The IUPAC name of [5-amino-2-(trifluoromethyl)indol-1-yl]-(4-methoxy-3-methylphenyl)methanone (CID 112534167) is [5-amino-2-(trifluoromethyl)indol-1-yl]-(4-methoxy-3-methylphenyl)methanone.
What is the SMILES notation for [5-amino-2-(trifluoromethyl)indol-1-yl]-(4-methoxy-3-methylphenyl)methanone?
The canonical SMILES for [5-amino-2-(trifluoromethyl)indol-1-yl]-(4-methoxy-3-methylphenyl)methanone is COc1ccc(C(=O)n2c(C(F)(F)F)cc3cc(N)ccc32)cc1C.
What is the InChIKey of [5-amino-2-(trifluoromethyl)indol-1-yl]-(4-methoxy-3-methylphenyl)methanone?
The InChIKey is RGAOQNXTZRTEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2/c1-10-7-11(3-6-15(10)25-2)17(24)23-14-5-4-13(22)8-12(14)9-16(23)18(19,20)21/h3-9H,22H2,1-2H3.
What are the key properties of [5-amino-2-(trifluoromethyl)indol-1-yl]-(4-methoxy-3-methylphenyl)methanone?
[5-amino-2-(trifluoromethyl)indol-1-yl]-(4-methoxy-3-methylphenyl)methanone has a molecular weight of 348.32 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-2-(trifluoromethyl)indol-1-yl]-(4-methoxy-3-methylphenyl)methanone is sourced from PubChem (CID 112534167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).