CAS RN: 1245648-71-8
Methyl 5-cyano-1H-indole-2-carboxylate
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS1245648-71-8
- Purity/Analytical Methods: >99.0%
1245648-71-8 / methyl 5-cyano-1H-indole-2-carboxylate
Basic Information
CAS
1245648-71-8
Multi CAS
No
Molecular Formula
C11H8N2O2
Molecular Weight
200.190000
Exact Mass
200.058578
SMILES
COC(=O)C1=CC2=C(N1)C=CC(=C2)C#N
InChI
InChI=1S/C11H8N2O2/c1-15-11(14)10-5-8-4-7(6-12)2-3-9(8)13-10/h2-5,13H,1H3
InChIKey
UEDIACVNFFMSHB-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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![CAS 1245648-97-8 8-iodo-[1,2,4]triazolo[1,5-a]pyridin-2-amine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1245648-97-8.gif)
