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CAS 40963-98-2 ETHYL 5-METHOXY-1,2-DIMETHYLINDOLE-3-CARBOXYLATE, 97%(HPLC) molecular structure lightbox
CAS RN: 40963-98-2

ETHYL 5-METHOXY-1,2-DIMETHYLINDOLE-3-CARBOXYLATE, 97%(HPLC)

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Batchno.20250708 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINE926705
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40963-98-2 / ethyl 5-methoxy-1,2-dimethylindole-3-carboxylate

Standard CAS: 40963-98-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
40963-98-2
Multi CAS
No
Molecular Formula
C14H17NO3
Molecular Weight
247.290000
Exact Mass
247.120843
InChI
InChI=1S/C14H17NO3/c1-5-18-14(16)13-9(2)15(3)12-7-6-10(17-4)8-11(12)13/h6-8H,5H2,1-4H3
InChIKey
VWUZPMIHHYWEQB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
70.16
TPSA
40.46

LogP / Solubility

WLOGP
2.67
MLOGP
2.36
XLogP3
2.6
Consensus LogP
2.54
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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