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CAS 1433990-09-0 ethyl 6,6-difluoro-7-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate molecular structure lightbox
CAS RN: 1433990-09-0

ethyl 6,6-difluoro-7-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate

  • Product code: SSC-054781
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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: 1g
  • Available purity: ≥95%
  • 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 1433990-09-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1433990-09-0 / ethyl 6,6-difluoro-7-oxo-4,5-dihydro-1H-indole-2-carboxylate

Standard CAS: 1433990-09-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1433990-09-0
Multi CAS
No
Molecular Formula
C11H11F2NO3
Molecular Weight
243.210000
Exact Mass
243.070700
SMILES
CCOC(=O)C1=CC2=C(N1)C(=O)C(CC2)(F)F
InChI
InChI=1S/C11H11F2NO3/c1-2-17-10(16)7-5-6-3-4-11(12,13)9(15)8(6)14-7/h5,14H,2-4H2,1H3
InChIKey
QTWFSXVWANPPMS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.35
TPSA
59.16

LogP / Solubility

WLOGP
1.96
MLOGP
1.73
XLogP3
2.4
Consensus LogP
2.03
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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