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CAS 194490-25-0 5-(benzyloxy)-1H-indole-3-carbonitrile molecular structure lightbox
CAS RN: 194490-25-0

5-(benzyloxy)-1H-indole-3-carbonitrile

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251201 50mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS194490-25-0
  • Purity/Analytical Methods: >99.0%
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194490-25-0 / 5-phenylmethoxy-1H-indole-3-carbonitrile

Standard CAS: 194490-25-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
194490-25-0
Multi CAS
No
Molecular Formula
C16H12N2O
Molecular Weight
248.280000
Exact Mass
248.094963
SMILES
C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3C#N
InChI
InChI=1S/C16H12N2O/c17-9-13-10-18-16-7-6-14(8-15(13)16)19-11-12-4-2-1-3-5-12/h1-8,10,18H,11H2
InChIKey
SRDVYVLUUTYYSA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
15
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
73.79
TPSA
48.81

LogP / Solubility

WLOGP
3.62
MLOGP
3.19
XLogP3
3.8
Consensus LogP
3.54
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
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)
-1.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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