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CAS 16382-20-0 ETHYL 5-CHLORO-3-METHYL-1H-INDOLE-2-CARBOXYLATE molecular structure lightbox
CAS RN: 16382-20-0

ETHYL 5-CHLORO-3-METHYL-1H-INDOLE-2-CARBOXYLATE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251027 50mg / 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS16382-20-0
  • Purity/Analytical Methods: >99.0%
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16382-20-0 / ethyl 5-chloro-3-methyl-1H-indole-2-carboxylate

Standard CAS: 16382-20-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16382-20-0
Multi CAS
No
Molecular Formula
C12H12ClNO2
Molecular Weight
237.680000
Exact Mass
237.055656
SMILES
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Cl)C
InChI
InChI=1S/C12H12ClNO2/c1-3-16-12(15)11-7(2)9-6-8(13)4-5-10(9)14-11/h4-6,14H,3H2,1-2H3
InChIKey
KERASJPARWIHBU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
64
TPSA
42.09

LogP / Solubility

WLOGP
3.31
MLOGP
2.91
XLogP3
3.6
Consensus LogP
3.27
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly 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)
-1.82

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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