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CAS 131057-63-1 2H-Indol-2-one,5-ethoxy-1,3-dihydro-1,3-dimethyl-(9CI) molecular structure lightbox
CAS RN: 131057-63-1

2H-Indol-2-one,5-ethoxy-1,3-dihydro-1,3-dimethyl-(9CI)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250622 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS131057-63-1
  • Purity/Analytical Methods: >99.0%
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131057-63-1 / 5-ethoxy-1,3-dimethyl-3H-indol-2-one

Standard CAS: 131057-63-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131057-63-1
Multi CAS
No
Molecular Formula
C12H15NO2
Molecular Weight
205.250000
Exact Mass
205.110279
SMILES
CCOC1=CC2=C(C=C1)N(C(=O)C2C)C
InChI
InChI=1S/C12H15NO2/c1-4-15-9-5-6-11-10(7-9)8(2)12(14)13(11)3/h5-8H,4H2,1-3H3
InChIKey
JMRWLRFPUMZEGA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
59.44
TPSA
29.54

LogP / Solubility

WLOGP
2.17
MLOGP
1.91
XLogP3
1.9
Consensus LogP
1.99
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43

Drug-likeness / Medicinal Chemistry

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

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