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CAS 220499-11-6 1-tert-Butyl 4-methyl 1H-indole-1,4-dicarboxylate molecular structure lightbox
CAS RN: 220499-11-6

1-tert-Butyl 4-methyl 1H-indole-1,4-dicarboxylate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250223 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-106083
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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: 5g
  • 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 220499-11-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

220499-11-6 / 1-O-tert-butyl 4-O-methyl indole-1,4-dicarboxylate

Standard CAS: 220499-11-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220499-11-6
Multi CAS
No
Molecular Formula
C15H17NO4
Molecular Weight
275.300000
Exact Mass
275.115758
SMILES
CC(C)(C)OC(=O)N1C=CC2=C(C=CC=C21)C(=O)OC
InChI
InChI=1S/C15H17NO4/c1-15(2,3)20-14(18)16-9-8-10-11(13(17)19-4)6-5-7-12(10)16/h5-9H,1-4H3
InChIKey
HLGNJZVTHXMEHU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
74.91
TPSA
57.53

LogP / Solubility

WLOGP
3.21
MLOGP
2.83
XLogP3
3.1
Consensus LogP
3.05
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.23
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)
-2.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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