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CAS 179556-14-0 1H-Indole-2-carboxylic acid, 5-[(methylsulfonyl)amino]-, ethyl ester molecular structure lightbox
CAS RN: 179556-14-0

1H-Indole-2-carboxylic acid, 5-[(methylsulfonyl)amino]-, ethyl ester

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3 package records3 with current stock1 grade group
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Batchno.20250428 1g In stock Inquiry
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  • Product code: starshine_CAS179556-14-0
  • Purity/Analytical Methods: >99.0%
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179556-14-0 / ethyl 5-(methanesulfonamido)-1H-indole-2-carboxylate

Standard CAS: 179556-14-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
179556-14-0
Multi CAS
No
Molecular Formula
C12H14N2O4S
Molecular Weight
282.320000
Exact Mass
282.067428
SMILES
CCOC(=O)C1=CC2=C(N1)C=CC(=C2)NS(=O)(=O)C
InChI
InChI=1S/C12H14N2O4S/c1-3-18-12(15)11-7-8-6-9(14-19(2,16)17)4-5-10(8)13-11/h4-7,13-14H,3H2,1-2H3
InChIKey
JIKNCQOTMSZCCM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
72.72
TPSA
88.26

LogP / Solubility

WLOGP
1.72
MLOGP
1.52
XLogP3
2.1
Consensus LogP
1.78
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.22

Drug-likeness / Medicinal Chemistry

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

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