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CAS 107516-75-6 6-ETHOXYCARBONYLINDOLE-2-CARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 107516-75-6

6-ETHOXYCARBONYLINDOLE-2-CARBOXYLIC ACID ETHYL ESTER

Product Availability

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250730 1g In stock Inquiry
Batchno.20260410 250mg In stock Inquiry
  • Product code: SSC-009061
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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: ＞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 107516-75-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

107516-75-6 / diethyl 1H-indole-2,6-dicarboxylate

DIETHYL 1H-INDOLE-2,6-DICARBOXYLATE | 6-Ethoxycarbonylindole-2-carboxylic acid ethyl ester | Diethyl indole-2,6-dicarboxylate

Standard CAS: 107516-75-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
107516-75-6
Multi CAS
Yes
Molecular Formula
C14H15NO4
Molecular Weight
261.270000
Exact Mass
261.100108
SMILES
CCOC(=O)C1=CC2=C(C=C1)C=C(N2)C(=O)OCC
InChI
InChI=1S/C14H15NO4/c1-3-18-13(16)10-6-5-9-7-12(14(17)19-4-2)15-11(9)8-10/h5-8,15H,3-4H2,1-2H3
InChIKey
ISQYBMUDGXFHAF-UHFFFAOYSA-N
Synonyms
DIETHYL 1H-INDOLE-2,6-DICARBOXYLATE 6-Ethoxycarbonylindole-2-carboxylic acid ethyl ester Diethyl indole-2,6-dicarboxylate MFCD03411566 1H-indole-2,6-dicarboxylic acid diethyl ester

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.21
TPSA
68.39

LogP / Solubility

WLOGP
2.52
MLOGP
2.23
XLogP3
3.4
Consensus LogP
2.72
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.52

Drug-likeness / Medicinal Chemistry

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

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