![CAS 1399663-06-9 5′-amino-1′,2′-dihydrospiro[cyclopropane-1,3′-indole]-2′-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1399663-06-9(2).gif)
CAS RN: 1399663-06-9
5′-amino-1′,2′-dihydrospiro[cyclopropane-1,3′-indole]-2′-one
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1399663-06-9
- Purity/Analytical Methods: >99.0%
1399663-06-9 / 5-aminospiro[1H-indole-3,1'-cyclopropane]-2-one
Basic Information
CAS
1399663-06-9
Multi CAS
No
Molecular Formula
C10H10N2O
Molecular Weight
174.200000
Exact Mass
174.079313
SMILES
C1CC12C3=C(C=CC(=C3)N)NC2=O
InChI
InChI=1S/C10H10N2O/c11-6-1-2-8-7(5-6)10(3-4-10)9(13)12-8/h1-2,5H,3-4,11H2,(H,12,13)
InChIKey
SHUGGYASTBFHKS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
50.4
TPSA
55.12
LogP / Solubility
WLOGP
1.25
MLOGP
1.1
XLogP3
0.4
Consensus LogP
0.92
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.83
Class (SILICOS-IT)
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)
-2.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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