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CAS 1123169-33-4 1-Ethylindoline-6-carbonitrile molecular structure lightbox
CAS RN: 1123169-33-4

1-Ethylindoline-6-carbonitrile

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Batchno.20250427 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1123169-33-4
  • Purity/Analytical Methods: >99.0%
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1123169-33-4 / 1-ethyl-2,3-dihydroindole-6-carbonitrile

1-Ethylindoline-6-carbonitrile | 1-ETHYL-2,3-DIHYDRO-1H-INDOLE-6-CARBONITRILE | MFCD11858414

Standard CAS: 1123169-33-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1123169-33-4
Multi CAS
No
Molecular Formula
C11H12N2
Molecular Weight
172.230000
Exact Mass
172.100048
SMILES
CCN1CCC2=C1C=C(C=C2)C#N
InChI
InChI=1S/C11H12N2/c1-2-13-6-5-10-4-3-9(8-12)7-11(10)13/h3-4,7H,2,5-6H2,1H3
InChIKey
XGRYXSRRDDTPQX-UHFFFAOYSA-N
Synonyms
1-Ethylindoline-6-carbonitrile 1-ETHYL-2,3-DIHYDRO-1H-INDOLE-6-CARBONITRILE MFCD11858414 1-ethyl-2,3-dihydroindole-6-carbonitrile DTXSID901258732

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
52.75
TPSA
27.03

LogP / Solubility

WLOGP
1.94
MLOGP
1.7
XLogP3
2.2
Consensus LogP
1.95
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39

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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