1-[1-[3-amino-5-(trifluoromethyl)phenyl]indol-3-yl]ethanone

C17H13F3N2O — CID 53415778

IUPAC1-[1-[3-amino-5-(trifluoromethyl)phenyl]indol-3-yl]ethanone
SMILESCC(=O)c1cn(-c2cc(N)cc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C17H13F3N2O/c1-10(23)15-9-22(16-5-3-2-4-14(15)16)13-7-11(17(18,19)20)6-12(21)8-13/h2-9H,21H2,1H3
InChIKeyIXPDEWYCEIUWFT-UHFFFAOYSA-N
MW318.30 g/mol
LogP4.43
Rot. Bonds2

About 1-[1-[3-amino-5-(trifluoromethyl)phenyl]indol-3-yl]ethanone

1-[1-[3-amino-5-(trifluoromethyl)phenyl]indol-3-yl]ethanone (PubChem CID 53415778) has the molecular formula C17H13F3N2O and a molecular weight of 318.30 g/mol. Its IUPAC name is 1-[1-[3-amino-5-(trifluoromethyl)phenyl]indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[3-amino-5-(trifluoromethyl)phenyl]indol-3-yl]ethanone
PubChem CID53415778
Molecular FormulaC17H13F3N2O
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC Name1-[1-[3-amino-5-(trifluoromethyl)phenyl]indol-3-yl]ethanone
SMILESCC(=O)c1cn(-c2cc(N)cc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C17H13F3N2O/c1-10(23)15-9-22(16-5-3-2-4-14(15)16)13-7-11(17(18,19)20)6-12(21)8-13/h2-9H,21H2,1H3
InChIKeyIXPDEWYCEIUWFT-UHFFFAOYSA-N
XLogP4.43
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 54.43
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

methyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
CID 24895075
4-(3-acetyl-5-aminoindol-1-yl)benzoic acid
CID 67112550
1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethanone
CID 87442017
1-[1-(4-methyl-2-pyridinyl)indol-3-yl]ethanone
CID 58206222
2-oxo-N-pyridin-4-yl-2-[1-[4-(trifluoromethyl)phenyl]indol-3-yl]acetamide
CID 46228024
1-[1-propan-2-yl-6-(trifluoromethyl)indol-3-yl]ethanone
CID 117122110
1-[[3-amino-5-(trifluoromethyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid
CID 174532607
1-[1-(1,3-thiazol-2-yl)indol-3-yl]ethanone
CID 118447244
2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]-2-oxoacetamide
CID 3270209
methyl 1-(3-fluoro-5-methoxyphenyl)indole-3-carboxylate
CID 178035422
1-[2-amino-3-methyl-5-(trifluoromethyl)phenyl]ethanone
CID 131296470
1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid
CID 4101882

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-amino-5-(trifluoromethyl)phenyl]indol-3-yl]ethanone?
The IUPAC name of 1-[1-[3-amino-5-(trifluoromethyl)phenyl]indol-3-yl]ethanone (CID 53415778) is 1-[1-[3-amino-5-(trifluoromethyl)phenyl]indol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[3-amino-5-(trifluoromethyl)phenyl]indol-3-yl]ethanone?
The canonical SMILES for 1-[1-[3-amino-5-(trifluoromethyl)phenyl]indol-3-yl]ethanone is CC(=O)c1cn(-c2cc(N)cc(C(F)(F)F)c2)c2ccccc12.
What is the InChIKey of 1-[1-[3-amino-5-(trifluoromethyl)phenyl]indol-3-yl]ethanone?
The InChIKey is IXPDEWYCEIUWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O/c1-10(23)15-9-22(16-5-3-2-4-14(15)16)13-7-11(17(18,19)20)6-12(21)8-13/h2-9H,21H2,1H3.
What are the key properties of 1-[1-[3-amino-5-(trifluoromethyl)phenyl]indol-3-yl]ethanone?
1-[1-[3-amino-5-(trifluoromethyl)phenyl]indol-3-yl]ethanone has a molecular weight of 318.30 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-amino-5-(trifluoromethyl)phenyl]indol-3-yl]ethanone is sourced from PubChem (CID 53415778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).