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CAS 945453-47-4 (E)-N-[2-(3-Indolyl)ethyl]-3-(3,4-dihydroxyphenyl)acrylamide molecular structure lightbox
CAS RN: 945453-47-4

(E)-N-[2-(3-Indolyl)ethyl]-3-(3,4-dihydroxyphenyl)acrylamide

  • Product code: SSC-209606
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.1g, 0.25g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 945453-47-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 3 In Stock Beijing Inquiry
0.1g ≥95% 1 In Stock Beijing Inquiry
0.25g ≥95% 1 In Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

945453-47-4 / (E)-3-(3,4-dihydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide

Standard CAS: 945453-47-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
945453-47-4
Multi CAS
No
Molecular Formula
C19H18N2O3
Molecular Weight
322.400000
Exact Mass
322.131742
SMILES
C1=CC=C2C(=C1)C(=CN2)CCNC(=O)/C=C/C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C19H18N2O3/c22-17-7-5-13(11-18(17)23)6-8-19(24)20-10-9-14-12-21-16-4-2-1-3-15(14)16/h1-8,11-12,21-23H,9-10H2,(H,20,24)/b8-6+
InChIKey
LNKPAQNDSCOUPS-SOFGYWHQSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.11
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
4
Molar refractivity
93.82
TPSA
85.35

LogP / Solubility

WLOGP
2.95
MLOGP
2.61
XLogP3
3
Consensus LogP
2.85
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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