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CAS 1233086-44-6 1-tert-butyl 2-ethyl 5-methyl-1H-indole-1,2-dicarboxylate molecular structure lightbox
CAS RN: 1233086-44-6

1-tert-butyl 2-ethyl 5-methyl-1H-indole-1,2-dicarboxylate

  • Product code: SSC-026952
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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 1233086-44-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1233086-44-6 / 1-O-tert-butyl 2-O-ethyl 5-methylindole-1,2-dicarboxylate

Standard CAS: 1233086-44-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1233086-44-6
Multi CAS
No
Molecular Formula
C17H21NO4
Molecular Weight
303.350000
Exact Mass
303.147058
SMILES
CCOC(=O)C1=CC2=C(N1C(=O)OC(C)(C)C)C=CC(=C2)C
InChI
InChI=1S/C17H21NO4/c1-6-21-15(19)14-10-12-9-11(2)7-8-13(12)18(14)16(20)22-17(3,4)5/h7-10H,6H2,1-5H3
InChIKey
GTUBBFJXLFYUAS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.41
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
84.26
TPSA
57.53

LogP / Solubility

WLOGP
3.91
MLOGP
3.45
XLogP3
4.2
Consensus LogP
3.85
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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