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CAS 1132610-85-5 3-BROMO-5-METHYL-4-AZAINDOLE-2-CARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 1132610-85-5

3-BROMO-5-METHYL-4-AZAINDOLE-2-CARBOXYLIC ACID ETHYL ESTER

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Batchno.20250711 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1132610-85-5
  • Purity/Analytical Methods: >99.0%
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1132610-85-5 / ethyl 3-bromo-5-methyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylate

3-BROMO-5-METHYL-4-AZAINDOLE-2-CARBOXYLIC ACID ETHYL ESTER | ETHYL 3-BROMO-5-METHYL-1H-PYRROLO[3,2-B]PYRIDINE-2-CARBOXYLATE | MFCD17214398

Standard CAS: 1132610-85-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1132610-85-5
Multi CAS
No
Molecular Formula
C11H11BrN2O2
Molecular Weight
283.120000
Exact Mass
282.000390
SMILES
CCOC(=O)C1=C(C2=C(N1)C=CC(=N2)C)Br
InChI
InChI=1S/C11H11BrN2O2/c1-3-16-11(15)10-8(12)9-7(14-10)5-4-6(2)13-9/h4-5,14H,3H2,1-2H3
InChIKey
ZYDCUBBZDREOAG-UHFFFAOYSA-N
Synonyms
3-BROMO-5-METHYL-4-AZAINDOLE-2-CARBOXYLIC ACID ETHYL ESTER ETHYL 3-BROMO-5-METHYL-1H-PYRROLO[3,2-B]PYRIDINE-2-CARBOXYLATE MFCD17214398 SCHEMBL14802285 DTXSID801179678

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.49
TPSA
54.98

LogP / Solubility

WLOGP
2.81
MLOGP
2.48
XLogP3
2.7
Consensus LogP
2.66
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
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)
-2.45

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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