1-[1-(3,5-dimethylphenyl)indol-3-yl]-2,2,2-trifluoroethanone

C18H14F3NO — CID 69355757

IUPAC1-[1-(3,5-dimethylphenyl)indol-3-yl]-2,2,2-trifluoroethanone
SMILESCc1cc(C)cc(-n2cc(C(=O)C(F)(F)F)c3ccccc32)c1
InChIInChI=1S/C18H14F3NO/c1-11-7-12(2)9-13(8-11)22-10-15(17(23)18(19,20)21)14-5-3-4-6-16(14)22/h3-10H,1-2H3
InChIKeyRMYJDXCSUICKQQ-UHFFFAOYSA-N
MW317.31 g/mol
LogP4.99
Rot. Bonds2

About 1-[1-(3,5-dimethylphenyl)indol-3-yl]-2,2,2-trifluoroethanone

1-[1-(3,5-dimethylphenyl)indol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 69355757) has the molecular formula C18H14F3NO and a molecular weight of 317.31 g/mol. Its IUPAC name is 1-[1-(3,5-dimethylphenyl)indol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(3,5-dimethylphenyl)indol-3-yl]-2,2,2-trifluoroethanone
PubChem CID69355757
Molecular FormulaC18H14F3NO
Molecular Weight317.31 g/mol
Exact Mass317.10
IUPAC Name1-[1-(3,5-dimethylphenyl)indol-3-yl]-2,2,2-trifluoroethanone
SMILESCc1cc(C)cc(-n2cc(C(=O)C(F)(F)F)c3ccccc32)c1
InChIInChI=1S/C18H14F3NO/c1-11-7-12(2)9-13(8-11)22-10-15(17(23)18(19,20)21)14-5-3-4-6-16(14)22/h3-10H,1-2H3
InChIKeyRMYJDXCSUICKQQ-UHFFFAOYSA-N
XLogP4.99
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethylphenyl)indol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(3,5-dimethylphenyl)indol-3-yl]-2,2,2-trifluoroethanone (CID 69355757) is 1-[1-(3,5-dimethylphenyl)indol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(3,5-dimethylphenyl)indol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(3,5-dimethylphenyl)indol-3-yl]-2,2,2-trifluoroethanone is Cc1cc(C)cc(-n2cc(C(=O)C(F)(F)F)c3ccccc32)c1.
What is the InChIKey of 1-[1-(3,5-dimethylphenyl)indol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is RMYJDXCSUICKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO/c1-11-7-12(2)9-13(8-11)22-10-15(17(23)18(19,20)21)14-5-3-4-6-16(14)22/h3-10H,1-2H3.
What are the key properties of 1-[1-(3,5-dimethylphenyl)indol-3-yl]-2,2,2-trifluoroethanone?
1-[1-(3,5-dimethylphenyl)indol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 317.31 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dimethylphenyl)indol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 69355757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).