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CAS 18450-27-6 3-FORMYL-1H-INDOLE-2-CARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 18450-27-6

3-FORMYL-1H-INDOLE-2-CARBOXYLIC ACID ETHYL ESTER

Product Availability

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250612 100mg In stock Shanghai Inquiry
Batchno.20250715 250mg In stock Shanghai, Guangdong Inquiry
  • Product code: SSC-085306
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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: 5g
  • 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 18450-27-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

18450-27-6 / ethyl 3-formyl-1H-indole-2-carboxylate

Standard CAS: 18450-27-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18450-27-6
Multi CAS
No
Molecular Formula
C12H11NO3
Molecular Weight
217.220000
Exact Mass
217.073893
SMILES
CCOC(=O)C1=C(C2=CC=CC=C2N1)C=O
InChI
InChI=1S/C12H11NO3/c1-2-16-12(15)11-9(7-14)8-5-3-4-6-10(8)13-11/h3-7,13H,2H2,1H3
InChIKey
UHTMDXSOGQARCU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.64
TPSA
59.16

LogP / Solubility

WLOGP
2.16
MLOGP
1.9
XLogP3
2.1
Consensus LogP
2.05
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.22
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)
-2.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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