CAS RN: 15937-07-2
5,6-DiMethoxyindoline
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS15937-07-2
- Purity/Analytical Methods: >99.0%
15937-07-2 / 5,6-dimethoxy-2,3-dihydro-1H-indole
Basic Information
CAS
15937-07-2
Multi CAS
No
Molecular Formula
C10H13NO2
Molecular Weight
179.220000
Exact Mass
179.094629
SMILES
COC1=C(C=C2C(=C1)CCN2)OC
InChI
InChI=1S/C10H13NO2/c1-12-9-5-7-3-4-11-8(7)6-10(9)13-2/h5-6,11H,3-4H2,1-2H3
InChIKey
DPRMKYPHVPDUIH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.74
TPSA
30.49
LogP / Solubility
WLOGP
1.67
MLOGP
1.47
XLogP3
1.9
Consensus LogP
1.68
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.45
Class (SILICOS-IT)
Moderately 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)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
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