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CAS 1175365-43-1 1-Acetyl-3-(ethoxyphenylmethylene)-2,3-dihydro-2-oxo-1H-indole-6-carboxylic acid methyl ester molecular structure lightbox
CAS RN: 1175365-43-1

1-Acetyl-3-(ethoxyphenylmethylene)-2,3-dihydro-2-oxo-1H-indole-6-carboxylic acid methyl ester

  • Product code: SSC-017398
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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: ≥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 1175365-43-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

1175365-43-1 / methyl 1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxoindole-6-carboxylate

Methyl (Z)-1-acetyl-3-(ethoxy(phenyl)methylene)-2-oxoindoline-6-carboxylate | C6Y6VB7RMC | UNII-C6Y6VB7RMC

Standard CAS: 1175365-43-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1175365-43-1
Multi CAS
Yes
Molecular Formula
C21H19NO5
Molecular Weight
365.400000
Exact Mass
365.126323
SMILES
CCOC(=C1C2=C(C=C(C=C2)C(=O)OC)N(C1=O)C(=O)C)C3=CC=CC=C3
InChI
InChI=1S/C21H19NO5/c1-4-27-19(14-8-6-5-7-9-14)18-16-11-10-15(21(25)26-3)12-17(16)22(13(2)23)20(18)24/h5-12H,4H2,1-3H3
InChIKey
NSLGYOTXIPMWNZ-UHFFFAOYSA-N
Synonyms
Methyl (Z)-1-acetyl-3-(ethoxy(phenyl)methylene)-2-oxoindoline-6-carboxylate C6Y6VB7RMC UNII-C6Y6VB7RMC methyl (3Z)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxoindole-6-carboxylate Methyl (Z)-1-Acetyl-3-[ethoxy(phenyl)methylene]-2-oxoindoline-6-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
100.83
TPSA
72.91

LogP / Solubility

WLOGP
3.27
MLOGP
2.9
XLogP3
2.8
Consensus LogP
2.99
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.23
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.63

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
2.5

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