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CAS 881041-05-0 7-ISOPROPYL-1H-INDOLE-2-CARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 881041-05-0

7-ISOPROPYL-1H-INDOLE-2-CARBOXYLIC ACID ETHYL ESTER

  • Product code: SSC-198561
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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 881041-05-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

881041-05-0 / ethyl 7-propan-2-yl-1H-indole-2-carboxylate

Standard CAS: 881041-05-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
881041-05-0
Multi CAS
No
Molecular Formula
C14H17NO2
Molecular Weight
231.290000
Exact Mass
231.125929
InChI
InChI=1S/C14H17NO2/c1-4-17-14(16)12-8-10-6-5-7-11(9(2)3)13(10)15-12/h5-9,15H,4H2,1-3H3
InChIKey
MOBUOOMMQHCDGS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
68.34
TPSA
42.09

LogP / Solubility

WLOGP
3.47
MLOGP
3.06
XLogP3
4.3
Consensus LogP
3.61
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.4
Class (SILICOS-IT)
Slightly 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)
-1.67

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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