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CAS 2436-17-1 5-Methoxyindole-3-acetonitrile molecular structure lightbox
CAS RN: 2436-17-1

5-Methoxyindole-3-acetonitrile

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4 package records4 with current stock2 grade groups
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Batchno.20251019 1g In stock Inquiry
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Batchno.20250113 1g In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS2436-17-1
  • Purity/Analytical Methods: >99.0%
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2436-17-1 / 2-(5-methoxy-1H-indol-3-yl)acetonitrile

Standard CAS: 2436-17-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2436-17-1
Multi CAS
No
Molecular Formula
C11H10N2O
Molecular Weight
186.210000
Exact Mass
186.079313
SMILES
COC1=CC2=C(C=C1)NC=C2CC#N
InChI
InChI=1S/C11H10N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4H2,1H3
InChIKey
ZBQCXEREMRGOCO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.17
TPSA
48.81

LogP / Solubility

WLOGP
2.24
MLOGP
1.97
XLogP3
1.7
Consensus LogP
1.97
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26

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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