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CAS 914349-32-9 3-IODO-5-NITROINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 914349-32-9

3-IODO-5-NITROINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250125 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: SSC-204550
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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 914349-32-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

914349-32-9 / tert-butyl 3-iodo-5-nitroindole-1-carboxylate

Standard CAS: 914349-32-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
914349-32-9
Multi CAS
No
Molecular Formula
C13H13In2O4
Molecular Weight
388.160000
Exact Mass
387.992000
InChI
InChI=1S/C13H13IN2O4/c1-13(2,3)20-12(17)15-7-10(14)9-6-8(16(18)19)4-5-11(9)15/h4-7H,1-3H3
InChIKey
AHNPSRXYIVESJP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
82.94
TPSA
74.37

LogP / Solubility

WLOGP
3.94
MLOGP
3.49
XLogP3
3.7
Consensus LogP
3.71
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.57
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
Yes
Log Kp (skin permeation)
-2.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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