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CAS 194490-33-0 Methyl 3-cyano-1H-indole-5-carboxylate molecular structure lightbox
CAS RN: 194490-33-0

Methyl 3-cyano-1H-indole-5-carboxylate

  • Product code: SSC-091774
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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 194490-33-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

194490-33-0 / methyl 3-cyano-1H-indole-5-carboxylate

Standard CAS: 194490-33-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
194490-33-0
Multi CAS
No
Molecular Formula
C11H8N2O2
Molecular Weight
200.190000
Exact Mass
200.058578
SMILES
COC(=O)C1=CC2=C(C=C1)NC=C2C#N
InChI
InChI=1S/C11H8N2O2/c1-15-11(14)7-2-3-10-9(4-7)8(5-12)6-13-10/h2-4,6,13H,1H3
InChIKey
PAFUKZMNTQWTPL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.35
TPSA
65.88

LogP / Solubility

WLOGP
1.83
MLOGP
1.61
XLogP3
2.2
Consensus LogP
1.88
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64

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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