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

C17H13F3N2O — CID 112534114

IUPAC[5-amino-2-(trifluoromethyl)indol-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)n2c(C(F)(F)F)cc3cc(N)ccc32)c1
InChIInChI=1S/C17H13F3N2O/c1-10-3-2-4-11(7-10)16(23)22-14-6-5-13(21)8-12(14)9-15(22)17(18,19)20/h2-9H,21H2,1H3
InChIKeyWMLFXFRDQLOHJI-UHFFFAOYSA-N
MW318.30 g/mol
LogP4.24
Rot. Bonds1

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

[5-amino-2-(trifluoromethyl)indol-1-yl]-(3-methylphenyl)methanone (PubChem CID 112534114) has the molecular formula C17H13F3N2O and a molecular weight of 318.30 g/mol. Its IUPAC name is [5-amino-2-(trifluoromethyl)indol-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[5-amino-2-(trifluoromethyl)indol-1-yl]-(3-methylphenyl)methanone
PubChem CID112534114
Molecular FormulaC17H13F3N2O
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC Name[5-amino-2-(trifluoromethyl)indol-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)n2c(C(F)(F)F)cc3cc(N)ccc32)c1
InChIInChI=1S/C17H13F3N2O/c1-10-3-2-4-11(7-10)16(23)22-14-6-5-13(21)8-12(14)9-15(22)17(18,19)20/h2-9H,21H2,1H3
InChIKeyWMLFXFRDQLOHJI-UHFFFAOYSA-N
XLogP4.24
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(furan-2-yl)ethanone
CID 112534085
1-[5-amino-2-(trifluoromethyl)indol-1-yl]-2-(4-chlorophenyl)ethanone
CID 112534129
5-amino-3-(3-fluorobenzoyl)-1-methylbenzimidazol-2-one
CID 110721681
3-methylbenzoic acid
CID 7418
(3-methylbenzoyl)azanium
CID 153183849
(5-amino-2-methylindol-1-yl)-(1-methylindol-4-yl)methanone
CID 112526246
(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 55026756
2-(4-aminophenyl)-2-methyl-1-(3-methylphenyl)propan-1-one
CID 116598740
(5-amino-3-methylpyrazol-1-yl)-(3-methylphenyl)methanone
CID 110462429
bis(3-methylphenyl)methanone
CID 17848

Frequently Asked Questions

What is the IUPAC name of [5-amino-2-(trifluoromethyl)indol-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [5-amino-2-(trifluoromethyl)indol-1-yl]-(3-methylphenyl)methanone (CID 112534114) is [5-amino-2-(trifluoromethyl)indol-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [5-amino-2-(trifluoromethyl)indol-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [5-amino-2-(trifluoromethyl)indol-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)n2c(C(F)(F)F)cc3cc(N)ccc32)c1.
What is the InChIKey of [5-amino-2-(trifluoromethyl)indol-1-yl]-(3-methylphenyl)methanone?
The InChIKey is WMLFXFRDQLOHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O/c1-10-3-2-4-11(7-10)16(23)22-14-6-5-13(21)8-12(14)9-15(22)17(18,19)20/h2-9H,21H2,1H3.
What are the key properties of [5-amino-2-(trifluoromethyl)indol-1-yl]-(3-methylphenyl)methanone?
[5-amino-2-(trifluoromethyl)indol-1-yl]-(3-methylphenyl)methanone has a molecular weight of 318.30 g/mol, XLogP of 4.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-2-(trifluoromethyl)indol-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 112534114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).