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CAS 571170-81-5 4-[(4-chlorophenyl)Methyl]-7-fluoro-1,2,3,4-tetrahydro-5-(Methylsulfonyl)-Cyclopent[b]indole-3-acetic acid molecular structure lightbox
CAS RN: 571170-81-5

4-[(4-chlorophenyl)Methyl]-7-fluoro-1,2,3,4-tetrahydro-5-(Methylsulfonyl)-Cyclopent[b]indole-3-acetic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250401 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS571170-81-5
  • Purity/Analytical Methods: >99.0%
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571170-81-5 / 2-[4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid

Standard CAS: 571170-81-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
571170-81-5
Multi CAS
Yes
Molecular Formula
C21H19CLFNO4S
Molecular Weight
435.900000
Exact Mass
435.070735
InChI
InChI=1S/C21H19ClFNO4S/c1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)
InChIKey
NXFFJDQHYLNEJK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
15
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
108.87
TPSA
76.37

LogP / Solubility

WLOGP
4.39
MLOGP
3.89
XLogP3
3.5
Consensus LogP
3.93
Log S (ESOL)
-5.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.74
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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