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CAS 188113-71-5 1-ACETYL-3-[((2R)-1-METHYLPYRROLIDIN-2-YL)METHYL]-5-[(E)-2-(PHENYLSULFONYL)VINYL]INDOLE molecular structure lightbox
CAS RN: 188113-71-5

1-ACETYL-3-[((2R)-1-METHYLPYRROLIDIN-2-YL)METHYL]-5-[(E)-2-(PHENYLSULFONYL)VINYL]INDOLE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250712 100mg / 250mg / 1g / 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: SSC-087491
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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 188113-71-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

188113-71-5 / 1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone

Standard CAS: 188113-71-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
188113-71-5
Multi CAS
No
Molecular Formula
C24H26N2O3S
Molecular Weight
422.500000
Exact Mass
422.166414
SMILES
CC(=O)N1C=C(C2=C1C=CC(=C2)/C=C/S(=O)(=O)C3=CC=CC=C3)C[C@H]4CCCN4C
InChI
InChI=1S/C24H26N2O3S/c1-18(27)26-17-20(16-21-7-6-13-25(21)2)23-15-19(10-11-24(23)26)12-14-30(28,29)22-8-4-3-5-9-22/h3-5,8-12,14-15,17,21H,6-7,13,16H2,1-2H3/b14-12+/t21-/m1/s1
InChIKey
MDVODIFOKYRNHD-ZISLFAKRSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
15
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
120.26
TPSA
59.38

LogP / Solubility

WLOGP
4.38
MLOGP
3.88
XLogP3
4
Consensus LogP
4.09
Log S (ESOL)
-5.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.64
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P321, P333+P317, P362+P364, and P501

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