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CAS 151273-41-5 tert-butyl 4-(5-nitro-1H-indol-3-yl)-5,6-dihydropyridine-1(2H)-carboxylate molecular structure lightbox
CAS RN: 151273-41-5

tert-butyl 4-(5-nitro-1H-indol-3-yl)-5,6-dihydropyridine-1(2H)-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250908 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS151273-41-5
  • Purity/Analytical Methods: >99.0%
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151273-41-5 / tert-butyl 4-(5-nitro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

Standard CAS: 151273-41-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
151273-41-5
Multi CAS
No
Molecular Formula
C18H21N3O4
Molecular Weight
343.400000
Exact Mass
343.153206
SMILES
CC(C)(C)OC(=O)N1CCC(=CC1)C2=CNC3=C2C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H21N3O4/c1-18(2,3)25-17(22)20-8-6-12(7-9-20)15-11-19-16-5-4-13(21(23)24)10-14(15)16/h4-6,10-11,19H,7-9H2,1-3H3
InChIKey
RERYBXVNHMAABS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
9
Fraction Csp3
0.39
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
95.35
TPSA
88.47

LogP / Solubility

WLOGP
4.1
MLOGP
3.63
XLogP3
2.9
Consensus LogP
3.54
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.54
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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