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CAS 1082041-38-0 1H-Indole-4-carboxylic acid, 7-Methyl- molecular structure lightbox
CAS RN: 1082041-38-0

1H-Indole-4-carboxylic acid, 7-Methyl-

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Batchno.20251218 50mg / 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1082041-38-0
  • Purity/Analytical Methods: >99.0%
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1082041-38-0 / 7-methyl-1H-indole-4-carboxylic acid

7-methyl-1H-indole-4-carboxylic acid | 7-Methyl indole-4-carboxylic acid | 1H-Indole-4-carboxylic acid, 7-methyl-

Standard CAS: 1082041-38-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1082041-38-0
Multi CAS
No
Molecular Formula
C10H9NO2
Molecular Weight
175.180000
Exact Mass
175.063329
SMILES
CC1=C2C(=C(C=C1)C(=O)O)C=CN2
InChI
InChI=1S/C10H9NO2/c1-6-2-3-8(10(12)13)7-4-5-11-9(6)7/h2-5,11H,1H3,(H,12,13)
InChIKey
VPQLQESMDBGOLR-UHFFFAOYSA-N
Synonyms
7-methyl-1H-indole-4-carboxylic acid 7-Methyl indole-4-carboxylic acid 1H-Indole-4-carboxylic acid, 7-methyl- SCHEMBL2595142 VPQLQESMDBGOLR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
50
TPSA
53.09

LogP / Solubility

WLOGP
2.17
MLOGP
1.91
XLogP3
1.9
Consensus LogP
1.99
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
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)
-2.24

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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