Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1013932-65-4 / 1-methyl-2-(3-methylphenyl)indole
1-Methyl-2-(m-tolyl)-1H-indole | 1-Methyl-2-(m-tolyl)indole | SCHEMBL11663415
Basic Information
CAS
1013932-65-4
Multi CAS
No
Molecular Formula
C16H15N
Molecular Weight
221.300000
Exact Mass
221.120449
SMILES
CC1=CC(=CC=C1)C2=CC3=CC=CC=C3N2C
InChI
InChI=1S/C16H15N/c1-12-6-5-8-13(10-12)16-11-14-7-3-4-9-15(14)17(16)2/h3-11H,1-2H3
InChIKey
KIRJDVWFDNYRON-UHFFFAOYSA-N
Synonyms
1-Methyl-2-(m-tolyl)-1H-indole
1-Methyl-2-(m-tolyl)indole
SCHEMBL11663415
MFCD31231816
SY331578
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
15
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
73.09
TPSA
4.93
LogP / Solubility
WLOGP
4.15
MLOGP
3.66
XLogP3
4.4
Consensus LogP
4.07
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.67
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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