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CAS 104291-81-8 ethyl 6-cyano-1H-indole-2-carboxylate molecular structure lightbox
CAS RN: 104291-81-8

ethyl 6-cyano-1H-indole-2-carboxylate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251216 100mg / 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: SSC-006046
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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 104291-81-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

104291-81-8 / ethyl 6-cyano-1H-indole-2-carboxylate

Ethyl 6-cyano-1H-indole-2-carboxylate | 1H-Indole-2-carboxylic acid, 6-cyano-, ethyl ester | MFCD04967000

Standard CAS: 104291-81-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
104291-81-8
Multi CAS
No
Molecular Formula
C12H10N2O2
Molecular Weight
214.220000
Exact Mass
214.074228
SMILES
CCOC(=O)C1=CC2=C(N1)C=C(C=C2)C#N
InChI
InChI=1S/C12H10N2O2/c1-2-16-12(15)11-6-9-4-3-8(7-13)5-10(9)14-11/h3-6,14H,2H2,1H3
InChIKey
IUCDNWPSPSMAPS-UHFFFAOYSA-N
Synonyms
Ethyl 6-cyano-1H-indole-2-carboxylate 1H-Indole-2-carboxylic acid, 6-cyano-, ethyl ester MFCD04967000 Ethyl-6-cyano-1H-indole-2-carboxylate 6-Cyano-1H-indole-2-carboxylic acid ethyl ester

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.97
TPSA
65.88

LogP / Solubility

WLOGP
2.22
MLOGP
1.95
XLogP3
2.9
Consensus LogP
2.36
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
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)
-2.45

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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