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CAS 1240579-11-6 1-Methyl-6-(1-Methylethyl)-1H-indole-2-carboxylic Acid molecular structure lightbox
CAS RN: 1240579-11-6

1-Methyl-6-(1-Methylethyl)-1H-indole-2-carboxylic Acid

  • Product code: SSC-027807
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1240579-11-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1240579-11-6 / 1-methyl-6-propan-2-ylindole-2-carboxylic acid

Standard CAS: 1240579-11-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1240579-11-6
Multi CAS
No
Molecular Formula
C13H15NO2
Molecular Weight
217.260000
Exact Mass
217.110279
SMILES
CC(C)C1=CC2=C(C=C1)C=C(N2C)C(=O)O
InChI
InChI=1S/C13H15NO2/c1-8(2)9-4-5-10-7-12(13(15)16)14(3)11(10)6-9/h4-8H,1-3H3,(H,15,16)
InChIKey
RPRKRYBBKJKTRS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
63.97
TPSA
42.23

LogP / Solubility

WLOGP
3
MLOGP
2.64
XLogP3
3.1
Consensus LogP
2.91
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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)
-1.92

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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