CAS RN: 141071-79-6
3-(1-Benzyl-1H-indol-3-yl)-propionic acid
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.20260125 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS141071-79-6
- Purity/Analytical Methods: >99.0%
141071-79-6 / 3-(1-benzylindol-3-yl)propanoic acid
Basic Information
CAS
141071-79-6
Multi CAS
No
Molecular Formula
C18H17NO2
Molecular Weight
279.300000
Exact Mass
279.125929
SMILES
C1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)CCC(=O)O
InChI
InChI=1S/C18H17NO2/c20-18(21)11-10-15-13-19(12-14-6-2-1-3-7-14)17-9-5-4-8-16(15)17/h1-9,13H,10-12H2,(H,20,21)
InChIKey
QTUJYJWSZIVMMF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.17
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
83.44
TPSA
42.23
LogP / Solubility
WLOGP
3.71
MLOGP
3.27
XLogP3
3.4
Consensus LogP
3.46
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.15
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Customers Also Viewed
-
-
-
-
Ethanone, 2-bromo-1-(tetrahydro-2H-pyran-4-yl)- (9CI)
- CAS RN: 141095-78-5
- Product Code: SSC-051575
-
(R)-2-(Diphenylphosphino)-1-phenylethylamine, min. 97%
- CAS RN: 141096-35-7
- Product Code: SSC-051576
-
4-METHYL-3,4-DIHYDRO-2H-1,4-BENZOXAZINE-7-CARBALDEHYDE
- CAS RN: 141103-93-7
- Product Code: SSC-051580
