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CAS 154170-01-1 Ethyl 2-amino-3-(5-fluoro-1H-indol-3-yl)propanoate, 3-(2-Amino-3-ethoxy-3-oxoprop-1-yl)-5-fluoro-1H-indole molecular structure lightbox
CAS RN: 154170-01-1

Ethyl 2-amino-3-(5-fluoro-1H-indol-3-yl)propanoate, 3-(2-Amino-3-ethoxy-3-oxoprop-1-yl)-5-fluoro-1H-indole

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250609 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS154170-01-1
  • Purity/Analytical Methods: >99.0%
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154170-01-1 / ethyl 2-amino-3-(5-fluoro-1H-indol-3-yl)propanoate

Standard CAS: 154170-01-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
154170-01-1
Multi CAS
No
Molecular Formula
C13H15FN2O2
Molecular Weight
250.270000
Exact Mass
250.111756
SMILES
CCOC(=O)C(CC1=CNC2=C1C=C(C=C2)F)N
InChI
InChI=1S/C13H15FN2O2/c1-2-18-13(17)11(15)5-8-7-16-12-4-3-9(14)6-10(8)12/h3-4,6-7,11,16H,2,5,15H2,1H3
InChIKey
DHTFJAFPZBGEKP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
66.57
TPSA
68.11

LogP / Solubility

WLOGP
1.74
MLOGP
1.54
XLogP3
2.3
Consensus LogP
1.86
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.21
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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