CAS RN: 1264670-41-8
1-methyl-5-(trifluoromethyl)-1H-indole
Product Availability
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4 package records1 with current stock1 grade group
- Product code: starshine_CAS1264670-41-8
- Purity/Analytical Methods: >99.0%
1264670-41-8 / 1-methyl-5-(trifluoromethyl)indole
Basic Information
CAS
1264670-41-8
Multi CAS
No
Molecular Formula
C10H8F3N
Molecular Weight
199.170000
Exact Mass
199.060884
SMILES
CN1C=CC2=C1C=CC(=C2)C(F)(F)F
InChI
InChI=1S/C10H8F3N/c1-14-5-4-7-6-8(10(11,12)13)2-3-9(7)14/h2-6H,1H3
InChIKey
CMCZBIBSSAIRRA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.2
H-bond acceptors
1
Molar refractivity
47.92
TPSA
4.93
LogP / Solubility
WLOGP
3.2
MLOGP
2.81
XLogP3
3.6
Consensus LogP
3.2
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly 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)
-1.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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