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CAS 171596-43-3 (1S,3S)-1-(1,3-Benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic Acid Methyl Ester molecular structure lightbox
CAS RN: 171596-43-3

(1S,3S)-1-(1,3-Benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic Acid Methyl Ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250416 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS171596-43-3
  • Purity/Analytical Methods: >99.0%
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171596-43-3 / methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

Standard CAS: 171596-43-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
171596-43-3
Multi CAS
No
Molecular Formula
C20H18N2O4
Molecular Weight
350.400000
Exact Mass
350.126657
SMILES
COC(=O)[C@@H]1CC2=C([C@@H](N1)C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25
InChI
InChI=1S/C20H18N2O4/c1-24-20(23)15-9-13-12-4-2-3-5-14(12)21-19(13)18(22-15)11-6-7-16-17(8-11)26-10-25-16/h2-8,15,18,21-22H,9-10H2,1H3/t15-,18-/m0/s1
InChIKey
LIPVUDSNGRJSQE-YJBOKZPZSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
15
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
95.35
TPSA
72.58

LogP / Solubility

WLOGP
2.67
MLOGP
2.37
XLogP3
3
Consensus LogP
2.68
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.4
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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