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CAS 52535-61-2 Ethyl 5-methoxy-1,2-dimethyl-4-nitroindole-3-carboxylate, 97%(HPLC) molecular structure lightbox
CAS RN: 52535-61-2

Ethyl 5-methoxy-1,2-dimethyl-4-nitroindole-3-carboxylate, 97%(HPLC)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250410 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINE926706
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52535-61-2 / ethyl 5-methoxy-1,2-dimethyl-4-nitroindole-3-carboxylate

Standard CAS: 52535-61-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
52535-61-2
Multi CAS
No
Molecular Formula
C14H16N2O5
Molecular Weight
292.290000
Exact Mass
292.105922
InChI
InChI=1S/C14H16N2O5/c1-5-21-14(17)11-8(2)15(3)9-6-7-10(20-4)13(12(9)11)16(18)19/h6-7H,5H2,1-4H3
InChIKey
GHHHFEFZDYXZFT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
76.82
TPSA
83.6

LogP / Solubility

WLOGP
2.58
MLOGP
2.28
XLogP3
2.4
Consensus LogP
2.42
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
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)
-2.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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