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CAS 1227267-27-7 2,6-Dimethyl-1H-indole-3-carboxylic acid molecular structure lightbox
CAS RN: 1227267-27-7

2,6-Dimethyl-1H-indole-3-carboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260413 100mg / 250mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1227267-27-7
  • Purity/Analytical Methods: >99.0%
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1227267-27-7 / 2,6-dimethyl-1H-indole-3-carboxylic acid

Standard CAS: 1227267-27-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1227267-27-7
Multi CAS
No
Molecular Formula
C11H11NO2
Molecular Weight
189.210000
Exact Mass
189.078979
SMILES
CC1=CC2=C(C=C1)C(=C(N2)C)C(=O)O
InChI
InChI=1S/C11H11NO2/c1-6-3-4-8-9(5-6)12-7(2)10(8)11(13)14/h3-5,12H,1-2H3,(H,13,14)
InChIKey
RINOZWROKFEBLM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
54.73
TPSA
53.09

LogP / Solubility

WLOGP
2.48
MLOGP
2.18
XLogP3
2.3
Consensus LogP
2.32
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly 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)
-2.11

Drug-likeness / Medicinal Chemistry

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

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