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CAS 215801-31-3 2-Propenoicacid,3-(1H-indol-6-yl)-,(2E)- molecular structure lightbox
CAS RN: 215801-31-3

2-Propenoicacid,3-(1H-indol-6-yl)-,(2E)-

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260509 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS215801-31-3
  • Purity/Analytical Methods: >99.0%
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215801-31-3 / (E)-3-(1H-indol-6-yl)prop-2-enoic acid

Standard CAS: 215801-31-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
215801-31-3
Multi CAS
No
Molecular Formula
C11H9NO2
Molecular Weight
187.190000
Exact Mass
187.063329
SMILES
C1=CC(=CC2=C1C=CN2)/C=C/C(=O)O
InChI
InChI=1S/C11H9NO2/c13-11(14)4-2-8-1-3-9-5-6-12-10(9)7-8/h1-7,12H,(H,13,14)/b4-2+
InChIKey
ISFPWJSGXWEGPM-DUXPYHPUSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
2
Molar refractivity
54.97
TPSA
53.09

LogP / Solubility

WLOGP
2.27
MLOGP
1.99
XLogP3
2.9
Consensus LogP
2.39
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25

Drug-likeness / Medicinal Chemistry

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

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