CAS RN: 115027-08-2
1H-Indole-5-carbonitrile, 3-(chloroacetyl)- (9CI)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250429 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS115027-08-2
- Purity/Analytical Methods: >99.0%
115027-08-2 / 3-(2-chloroacetyl)-1H-indole-5-carbonitrile
3-(2-chloroacetyl)-1H-Indole-5-carbonitrile | 1H-Indole-5-carbonitrile, 3-(chloroacetyl)- (9CI) | 3-(2-chloroacetyl)-5-cyanoindole
Basic Information
CAS
115027-08-2
Multi CAS
No
Molecular Formula
C11H7ClN2O
Molecular Weight
218.640000
Exact Mass
218.024691
SMILES
C1=CC2=C(C=C1C#N)C(=CN2)C(=O)CCl
InChI
InChI=1S/C11H7ClN2O/c12-4-11(15)9-6-14-10-2-1-7(5-13)3-8(9)10/h1-3,6,14H,4H2
InChIKey
BLEBTHHPYINQMI-UHFFFAOYSA-N
Synonyms
3-(2-chloroacetyl)-1H-Indole-5-carbonitrile
1H-Indole-5-carbonitrile, 3-(chloroacetyl)- (9CI)
3-(2-chloroacetyl)-5-cyanoindole
3-(Chloroacetyl)-1H-indole-5-carbonitrile
SCHEMBL8808423
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
58.06
TPSA
56.65
LogP / Solubility
WLOGP
2.46
MLOGP
2.17
XLogP3
2.1
Consensus LogP
2.24
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
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)
-2.31
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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