CAS RN: 2106765-19-7
Ethyl 3-(Aminomethyl)-1H-indole-2-carboxylate
- Product code: SSC-100389
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, 1g, 0.25g, 5g
- 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.
2106765-19-7 / ethyl 3-(aminomethyl)-1H-indole-2-carboxylate
Basic Information
CAS
2106765-19-7
Multi CAS
No
Molecular Formula
C12H14N2O2
Molecular Weight
218.250000
Exact Mass
218.105528
SMILES
CCOC(=O)C1=C(C2=CC=CC=C2N1)CN
InChI
InChI=1S/C12H14N2O2/c1-2-16-12(15)11-9(7-13)8-5-3-4-6-10(8)14-11/h3-6,14H,2,7,13H2,1H3
InChIKey
MUZFHQVGAZXVAY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
62.15
TPSA
68.11
LogP / Solubility
WLOGP
1.8
MLOGP
1.59
XLogP3
1.5
Consensus LogP
1.63
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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