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CAS 17790-93-1 2-isopropyl-1H-indole molecular structure lightbox
CAS RN: 17790-93-1

2-isopropyl-1H-indole

  • Product code: SSC-077774
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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: ＞97%
  • 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 17790-93-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

17790-93-1 / 2-propan-2-yl-1H-indole

Standard CAS: 17790-93-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17790-93-1
Multi CAS
No
Molecular Formula
C11H13N
Molecular Weight
159.230000
Exact Mass
159.104799
SMILES
CC(C)C1=CC2=CC=CC=C2N1
InChI
InChI=1S/C11H13N/c1-8(2)11-7-9-5-3-4-6-10(9)12-11/h3-8,12H,1-2H3
InChIKey
XSRLHGSAMGVDJU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.27
Rotatable bonds
1
H-bond donors
1
Molar refractivity
52.39
TPSA
15.79

LogP / Solubility

WLOGP
3.29
MLOGP
2.89
XLogP3
3.3
Consensus LogP
3.16
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.35

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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