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CAS 201287-01-6 1H-Indole-5-carboxylic acid, 3-(1-methylethyl)-, methyl ester molecular structure lightbox
CAS RN: 201287-01-6

1H-Indole-5-carboxylic acid, 3-(1-methylethyl)-, methyl ester

  • Product code: SSC-094955
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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: 0.25g
  • 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 201287-01-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

201287-01-6 / methyl 3-propan-2-yl-1H-indole-5-carboxylate

Standard CAS: 201287-01-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
201287-01-6
Multi CAS
No
Molecular Formula
C13H15NO2
Molecular Weight
217.260000
Exact Mass
217.110279
SMILES
CC(C)C1=CNC2=C1C=C(C=C2)C(=O)OC
InChI
InChI=1S/C13H15NO2/c1-8(2)11-7-14-12-5-4-9(6-10(11)12)13(15)16-3/h4-8,14H,1-3H3
InChIKey
PKEMGUHPRJFIGA-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
63.73
TPSA
42.09

LogP / Solubility

WLOGP
3.08
MLOGP
2.71
XLogP3
3
Consensus LogP
2.93
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
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)
-1.86

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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