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CAS 342641-94-5 N-(2-(Diethylamino)ethyl)-5-((5-fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide molecular structure lightbox
CAS RN: 342641-94-5

N-(2-(Diethylamino)ethyl)-5-((5-fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide

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Batchno.20251112 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS342641-94-5
  • Purity/Analytical Methods: >99.0%
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342641-94-5 / N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

Standard CAS: 342641-94-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
342641-94-5
Multi CAS
Yes
Molecular Formula
C22FH27N4O2
Molecular Weight
398.500000
Exact Mass
398.211804
InChI
InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)
InChIKey
WINHZLLDWRZWRT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
11
Fraction Csp3
0.36
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
3
Molar refractivity
113.29
TPSA
77.23

LogP / Solubility

WLOGP
3.33
MLOGP
2.96
XLogP3
2.6
Consensus LogP
2.96
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.86
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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