CAS RN: 2007908-87-2
TERT-BUTYL 3-(1-AMINOCYCLOPROPYL)-1H-INDOLE-1-CARBOXYLATE
- Product code: SSC-094657
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
2007908-87-2 / tert-butyl 3-(1-aminocyclopropyl)indole-1-carboxylate
Basic Information
CAS
2007908-87-2
Multi CAS
No
Molecular Formula
C16H20N2O2
Molecular Weight
272.340000
Exact Mass
272.152478
SMILES
CC(C)(C)OC(=O)N1C=C(C2=CC=CC=C21)C3(CC3)N
InChI
InChI=1S/C16H20N2O2/c1-15(2,3)20-14(19)18-10-12(16(17)8-9-16)11-6-4-5-7-13(11)18/h4-7,10H,8-9,17H2,1-3H3
InChIKey
NZCOWXGPOIKZMO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
78.67
TPSA
57.25
LogP / Solubility
WLOGP
3.37
MLOGP
2.98
XLogP3
2.5
Consensus LogP
2.95
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.35
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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