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CAS 1408282-25-6 3-[2-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)ethyl]-6-fluoro-1H-indole-4-carboxylic acid methyl ester molecular structure lightbox
CAS RN: 1408282-25-6

3-[2-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)ethyl]-6-fluoro-1H-indole-4-carboxylic acid methyl ester

  • Product code: SSC-051391
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1408282-25-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Beijing Inquiry

1408282-25-6 / methyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-fluoro-1H-indole-4-carboxylate

Standard CAS: 1408282-25-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1408282-25-6
Multi CAS
No
Molecular Formula
C20H15FN2O4
Molecular Weight
366.300000
Exact Mass
366.101585
SMILES
COC(=O)C1=C2C(=CC(=C1)F)NC=C2CCN3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C20H15FN2O4/c1-27-20(26)15-8-12(21)9-16-17(15)11(10-22-16)6-7-23-18(24)13-4-2-3-5-14(13)19(23)25/h2-5,8-10,22H,6-7H2,1H3
InChIKey
FFASSIQWTSNOTM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.15
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
95.11
TPSA
79.47

LogP / Solubility

WLOGP
2.93
MLOGP
2.6
XLogP3
2.9
Consensus LogP
2.81
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.96
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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