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CAS 185259-85-2 3-[3-(2-DIMETHYLAMINOETHYL)-1H-INDOL-5-YL]-N-(4-METHOXYBENZYL)ACRYLAMIDE molecular structure lightbox
CAS RN: 185259-85-2

3-[3-(2-DIMETHYLAMINOETHYL)-1H-INDOL-5-YL]-N-(4-METHOXYBENZYL)ACRYLAMIDE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260109 100mg In stock Inquiry
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  • Product code: starshine_CAS185259-85-2
  • Purity/Analytical Methods: >99.0%
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185259-85-2 / (E)-3-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide

Standard CAS: 185259-85-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
185259-85-2
Multi CAS
No
Molecular Formula
C23H27N3O2
Molecular Weight
377.500000
Exact Mass
377.210327
SMILES
CN(C)CCC1=CNC2=C1C=C(C=C2)/C=C/C(=O)NCC3=CC=C(C=C3)OC
InChI
InChI=1S/C23H27N3O2/c1-26(2)13-12-19-16-24-22-10-6-17(14-21(19)22)7-11-23(27)25-15-18-4-8-20(28-3)9-5-18/h4-11,14,16,24H,12-13,15H2,1-3H3,(H,25,27)/b11-7+
InChIKey
LBVZWEWTNUDWNS-YRNVUSSQSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
15
Fraction Csp3
0.26
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
2
Molar refractivity
114.43
TPSA
57.36

LogP / Solubility

WLOGP
3.61
MLOGP
3.2
XLogP3
3.2
Consensus LogP
3.34
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.07
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.46

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
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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