CAS RN: 100821-48-5
1H-Indole-3-carboxylic acid, 6-Methyl-, ethyl ester
- Product code: SSC-001552
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.
100821-48-5 / ethyl 6-methyl-1H-indole-3-carboxylate
ethyl 6-methyl-1H-indole-3-carboxylate | Ethyl 6-Methylindole-3-carboxylate | MFCD06205235
Basic Information
CAS
100821-48-5
Multi CAS
No
Molecular Formula
C12H13NO2
Molecular Weight
203.240000
Exact Mass
203.094629
SMILES
CCOC(=O)C1=CNC2=C1C=CC(=C2)C
InChI
InChI=1S/C12H13NO2/c1-3-15-12(14)10-7-13-11-6-8(2)4-5-9(10)11/h4-7,13H,3H2,1-2H3
InChIKey
JHKVKHVMRYKOBW-UHFFFAOYSA-N
Synonyms
ethyl 6-methyl-1H-indole-3-carboxylate
Ethyl 6-Methylindole-3-carboxylate
MFCD06205235
1H-Indole-3-carboxylic acid, 6-methyl-, ethyl ester
DTXSID00547405
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
58.99
TPSA
42.09
LogP / Solubility
WLOGP
2.65
MLOGP
2.34
XLogP3
3.4
Consensus LogP
2.8
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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