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CAS 239463-85-5 5-[(2R)-2-Aminopropyl]-1-[3-(benzoyloxy)propyl]-2,3-dihydro-1H-indole-7-carbonitrile (2R,3R)-2,3-Dihydroxybutanedioate molecular structure lightbox
CAS RN: 239463-85-5

5-[(2R)-2-Aminopropyl]-1-[3-(benzoyloxy)propyl]-2,3-dihydro-1H-indole-7-carbonitrile (2R,3R)-2,3-Dihydroxybutanedioate

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260124 100mg In stock Shenzhen Inquiry
Batchno.20250318 1g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250927 250mg In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250821 5g In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: SSC-116887
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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 239463-85-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

239463-85-5 / 3-[5-(2-aminopropyl)-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate;2,3-dihydroxybutanedioic acid

Standard CAS: 239463-85-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
239463-85-5
Multi CAS
No
Molecular Formula
C26H31N3O8
Molecular Weight
513.500000
Exact Mass
513.211115
SMILES
CC(CC1=CC2=C(C(=C1)C#N)N(CC2)CCCOC(=O)C3=CC=CC=C3)N.C(C(C(=O)O)O)(C(=O)O)O
InChI
InChI=1S/C22H25N3O2.C4H6O6/c1-16(24)12-17-13-19-8-10-25(21(19)20(14-17)15-23)9-5-11-27-22(26)18-6-3-2-4-7-18;5-1(3(7)8)2(6)4(9)10/h2-4,6-7,13-14,16H,5,8-12,24H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKey
KYUCVOVGODORNE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
10
H-bond acceptors
9
H-bond donors
5
Molar refractivity
133.05
TPSA
194.41

LogP / Solubility

WLOGP
0.93
MLOGP
0.86
XLogP3
0.93
Consensus LogP
0.91
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.97
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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