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CAS 100123-25-9 ETHYL 5-BROMO-3-FORMYL-1H-INDOLE-2-CARBOXYLATE molecular structure lightbox
CAS RN: 100123-25-9

ETHYL 5-BROMO-3-FORMYL-1H-INDOLE-2-CARBOXYLATE

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  • Product code: starshine_CAS100123-25-9
  • Purity/Analytical Methods: >99.0%
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100123-25-9 / ethyl 5-bromo-3-formyl-1H-indole-2-carboxylate

ethyl 5-bromo-3-formyl-1H-indole-2-carboxylate | MFCD02257704 | 1H-Indole-2-carboxylic acid, 5-bromo-3-formyl-, ethyl ester

Standard CAS: 100123-25-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100123-25-9
Multi CAS
No
Molecular Formula
C12H10BrNO3
Molecular Weight
296.120000
Exact Mass
294.984410
SMILES
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Br)C=O
InChI
InChI=1S/C12H10BrNO3/c1-2-17-12(16)11-9(6-15)8-5-7(13)3-4-10(8)14-11/h3-6,14H,2H2,1H3
InChIKey
VPJYMMSHBAEVOX-UHFFFAOYSA-N
Synonyms
ethyl 5-bromo-3-formyl-1H-indole-2-carboxylate MFCD02257704 1H-Indole-2-carboxylic acid, 5-bromo-3-formyl-, ethyl ester 5-bromo-3-formyl-indole-2-carboxylic acid ethyl ester SCHEMBL333829

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.34
TPSA
59.16

LogP / Solubility

WLOGP
2.92
MLOGP
2.58
XLogP3
2.8
Consensus LogP
2.77
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.37
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
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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