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CAS 31529-27-8 3-(Carboxymethyl)-1H-indole-2-carboxylic acid molecular structure lightbox
CAS RN: 31529-27-8

3-(Carboxymethyl)-1H-indole-2-carboxylic acid

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260606 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS31529-27-8
  • Purity/Analytical Methods: >99.0%
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31529-27-8 / 3-(carboxymethyl)-1H-indole-2-carboxylic acid

Standard CAS: 31529-27-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
31529-27-8
Multi CAS
No
Molecular Formula
C11H9NO4
Molecular Weight
219.190000
Exact Mass
219.053158
InChI
InChI=1S/C11H9NO4/c13-9(14)5-7-6-3-1-2-4-8(6)12-10(7)11(15)16/h1-4,12H,5H2,(H,13,14)(H,15,16)
InChIKey
CRMJDDJAUJZUDJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
3
Molar refractivity
56.6
TPSA
90.39

LogP / Solubility

WLOGP
1.49
MLOGP
1.32
XLogP3
1.4
Consensus LogP
1.4
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3

Drug-likeness / Medicinal Chemistry

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

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