4,5-dideuterio-7-(trifluoromethyl)-1H-indole-2,3-dione

C9H4F3NO2 — CID 169447382

IUPAC4,5-dideuterio-7-(trifluoromethyl)-1H-indole-2,3-dione
SMILES[2H]c1cc(C(F)(F)F)c2c(c1[2H])C(=O)C(=O)N2
InChIInChI=1S/C9H4F3NO2/c10-9(11,12)5-3-1-2-4-6(5)13-8(15)7(4)14/h1-3H,(H,13,14,15)/i1D,2D
InChIKeyMXLDJTXXAYVWDF-QDNHWIQGSA-N
MW217.14 g/mol
LogP1.84
Rot. Bonds

About 4,5-dideuterio-7-(trifluoromethyl)-1H-indole-2,3-dione

4,5-dideuterio-7-(trifluoromethyl)-1H-indole-2,3-dione (PubChem CID 169447382) has the molecular formula C9H4F3NO2 and a molecular weight of 217.14 g/mol. Its IUPAC name is 4,5-dideuterio-7-(trifluoromethyl)-1H-indole-2,3-dione.

Molecular Properties

Compound Name4,5-dideuterio-7-(trifluoromethyl)-1H-indole-2,3-dione
PubChem CID169447382
Molecular FormulaC9H4F3NO2
Molecular Weight217.14 g/mol
Exact Mass217.03
IUPAC Name4,5-dideuterio-7-(trifluoromethyl)-1H-indole-2,3-dione
SMILES[2H]c1cc(C(F)(F)F)c2c(c1[2H])C(=O)C(=O)N2
InChIInChI=1S/C9H4F3NO2/c10-9(11,12)5-3-1-2-4-6(5)13-8(15)7(4)14/h1-3H,(H,13,14,15)/i1D,2D
InChIKeyMXLDJTXXAYVWDF-QDNHWIQGSA-N
XLogP1.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.14
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(trifluoromethyl)-1H-indole-2,3-dione
CID 604575
5-chloro-7-(trifluoromethyl)-1H-indole-2,3-dione
CID 16793230
5-pyridin-4-yl-7-(trifluoromethyl)-1H-indole-2,3-dione
CID 154705267
6-fluoro-7-(trifluoromethyl)-1H-indole-2,3-dione
CID 172554042
7-chloro-4-(trifluoromethyl)-1H-indole-2,3-dione
CID 16787437
4,7-bis(trifluoromethyl)isoindole-1,3-dione
CID 2317893
7-chloro-1H-indole-2,3-dione
CID 139078100
6,7-dichloro-1H-indole-2,3-dione
CID 16786802
6-fluoro-7-methoxy-1H-indole-2,3-dione
CID 22274397
5-bromo-7-chloro-1H-indole-2,3-dione
CID 4659218
5-tert-butyl-7-methyl-1H-indole-2,3-dione
CID 126751052
3-amino-7-(trifluoromethyl)-1,3-dihydroindol-2-one
CID 53211527

Frequently Asked Questions

What is the IUPAC name of 4,5-dideuterio-7-(trifluoromethyl)-1H-indole-2,3-dione?
The IUPAC name of 4,5-dideuterio-7-(trifluoromethyl)-1H-indole-2,3-dione (CID 169447382) is 4,5-dideuterio-7-(trifluoromethyl)-1H-indole-2,3-dione.
What is the SMILES notation for 4,5-dideuterio-7-(trifluoromethyl)-1H-indole-2,3-dione?
The canonical SMILES for 4,5-dideuterio-7-(trifluoromethyl)-1H-indole-2,3-dione is [2H]c1cc(C(F)(F)F)c2c(c1[2H])C(=O)C(=O)N2.
What is the InChIKey of 4,5-dideuterio-7-(trifluoromethyl)-1H-indole-2,3-dione?
The InChIKey is MXLDJTXXAYVWDF-QDNHWIQGSA-N. The full InChI is InChI=1S/C9H4F3NO2/c10-9(11,12)5-3-1-2-4-6(5)13-8(15)7(4)14/h1-3H,(H,13,14,15)/i1D,2D.
What are the key properties of 4,5-dideuterio-7-(trifluoromethyl)-1H-indole-2,3-dione?
4,5-dideuterio-7-(trifluoromethyl)-1H-indole-2,3-dione has a molecular weight of 217.14 g/mol, XLogP of 1.84, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dideuterio-7-(trifluoromethyl)-1H-indole-2,3-dione is sourced from PubChem (CID 169447382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).