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CAS 31380-57-1 5-ACETYL-2-INDOLE CARBOXYLIC ACID molecular structure lightbox
CAS RN: 31380-57-1

5-ACETYL-2-INDOLE CARBOXYLIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251026 100mg / 250mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS31380-57-1
  • Purity/Analytical Methods: >99.0%
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31380-57-1 / 5-acetyl-1H-indole-2-carboxylic acid

Standard CAS: 31380-57-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
31380-57-1
Multi CAS
Yes
Molecular Formula
C11H9NO3
Molecular Weight
203.190000
Exact Mass
203.058243
InChI
InChI=1S/C11H9NO3/c1-6(13)7-2-3-9-8(4-7)5-10(12-9)11(14)15/h2-5,12H,1H3,(H,14,15)
InChIKey
CCPPDGXVPFOREY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.26
TPSA
70.16

LogP / Solubility

WLOGP
2.07
MLOGP
1.82
XLogP3
2
Consensus LogP
1.96
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.49

Drug-likeness / Medicinal Chemistry

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

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