[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate

CAS No.：

Cat. No.: SC261687

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Product Name :[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate

Cat. No.: :SC261687

Purity / Specification :—

CAS No. :92292-84-7

MDL No. :—

Molecular Formula :C₁₄H₁₈N₂O₂

LogP :2.10

Molecular Weight :246.31

TPSA :45.3

Category :Drug Discovery

HSN Code :—

SMILES Code :CC(=O)Oc1cccc2[nH]cc(CCN(C)C)c12

Melting Point :—

InChI Key : :RTLRUOSYLFOFHV-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✓ 246.3 Da

LogP ≤ 5✓ 2.10

HBD ≤ 5✓ 1

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

84/100

Good drug-like profile

Predicted LogP

2.10log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 45.3Å² · 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.