1-[(3-methylphenyl)methyl]-7-(trifluoromethyl)indole-2,3-dione

C17H12F3NO2 — CID 129218535

IUPAC1-[(3-methylphenyl)methyl]-7-(trifluoromethyl)indole-2,3-dione
SMILESCc1cccc(CN2C(=O)C(=O)c3cccc(C(F)(F)F)c32)c1
InChIInChI=1S/C17H12F3NO2/c1-10-4-2-5-11(8-10)9-21-14-12(15(22)16(21)23)6-3-7-13(14)17(18,19)20/h2-8H,9H2,1H3
InChIKeyUIMVLQKAAWQJGH-UHFFFAOYSA-N
MW319.28 g/mol
LogP3.74
Rot. Bonds2

About 1-[(3-methylphenyl)methyl]-7-(trifluoromethyl)indole-2,3-dione

1-[(3-methylphenyl)methyl]-7-(trifluoromethyl)indole-2,3-dione (PubChem CID 129218535) has the molecular formula C17H12F3NO2 and a molecular weight of 319.28 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-7-(trifluoromethyl)indole-2,3-dione.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-7-(trifluoromethyl)indole-2,3-dione
PubChem CID129218535
Molecular FormulaC17H12F3NO2
Molecular Weight319.28 g/mol
Exact Mass319.08
IUPAC Name1-[(3-methylphenyl)methyl]-7-(trifluoromethyl)indole-2,3-dione
SMILESCc1cccc(CN2C(=O)C(=O)c3cccc(C(F)(F)F)c32)c1
InChIInChI=1S/C17H12F3NO2/c1-10-4-2-5-11(8-10)9-21-14-12(15(22)16(21)23)6-3-7-13(14)17(18,19)20/h2-8H,9H2,1H3
InChIKeyUIMVLQKAAWQJGH-UHFFFAOYSA-N
XLogP3.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-7-(trifluoromethyl)indole-2,3-dione?
The IUPAC name of 1-[(3-methylphenyl)methyl]-7-(trifluoromethyl)indole-2,3-dione (CID 129218535) is 1-[(3-methylphenyl)methyl]-7-(trifluoromethyl)indole-2,3-dione.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-7-(trifluoromethyl)indole-2,3-dione?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-7-(trifluoromethyl)indole-2,3-dione is Cc1cccc(CN2C(=O)C(=O)c3cccc(C(F)(F)F)c32)c1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-7-(trifluoromethyl)indole-2,3-dione?
The InChIKey is UIMVLQKAAWQJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO2/c1-10-4-2-5-11(8-10)9-21-14-12(15(22)16(21)23)6-3-7-13(14)17(18,19)20/h2-8H,9H2,1H3.
What are the key properties of 1-[(3-methylphenyl)methyl]-7-(trifluoromethyl)indole-2,3-dione?
1-[(3-methylphenyl)methyl]-7-(trifluoromethyl)indole-2,3-dione has a molecular weight of 319.28 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-7-(trifluoromethyl)indole-2,3-dione is sourced from PubChem (CID 129218535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).