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

CAS No.：

Cat. No.: SC251144

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Product Name :5-(trifluoromethyl)-1H-indole-2,3-dione

Cat. No.: :SC251144

Purity / Specification :—

CAS No. :345-32-4

MDL No. :MFCD01569510

Molecular Formula :C₉H₄F₃NO₂

LogP :1.70

Molecular Weight :215.13

TPSA :46.2

Category :CRO / Contract Research

HSN Code :—

SMILES Code :C1=CC2=C(C=C1C(F)(F)F)C(=O)C(=O)N2

Melting Point :—

InChI Key : :WODYULWWVAMDCP-UHFFFAOYSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✓ PASS

MW ≤ 500 Da✓ 215.1 Da

LogP ≤ 5✓ 1.70

HBD ≤ 5✓ 1

HBA ≤ 10✓ 5

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

79/100

Good drug-like profile

Predicted LogP

1.70log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 46.2Å² · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−

Requires experimental confirmation.

⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.