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CAS 885340-12-5 1-[3-(Benzoyloxy)propyl]-2,3-dihydro-5-[(2R)-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-1H-indole-7-carbonitrile ethanedioate molecular structure lightbox
CAS RN: 885340-12-5

1-[3-(Benzoyloxy)propyl]-2,3-dihydro-5-[(2R)-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-1H-indole-7-carbonitrile ethanedioate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250801 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS885340-12-5
  • Purity/Analytical Methods: >99.0%
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885340-12-5 / 3-[7-cyano-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate;oxalic acid

Standard CAS: 885340-12-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
885340-12-5
Multi CAS
Yes
Molecular Formula
C34F3H36N3O8
Molecular Weight
671.700000
Exact Mass
671.245450
InChI
InChI=1S/C32H34F3N3O4.C2H2O4/c1-23(37-13-17-40-28-10-5-6-11-29(28)42-22-32(33,34)35)18-24-19-26-12-15-38(30(26)27(20-24)21-36)14-7-16-41-31(39)25-8-3-2-4-9-25;3-1(4)2(5)6/h2-6,8-11,19-20,23,37H,7,12-18,22H2,1H3;(H,3,4)(H,5,6)/t23-;/m1./s1
InChIKey
BAYQIJBUNUHEKS-GNAFDRTKSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
18
Fraction Csp3
0.35
Rotatable bonds
14
H-bond acceptors
9
H-bond donors
3
Molar refractivity
168.34
TPSA
158.42

LogP / Solubility

WLOGP
4.86
MLOGP
4.34
XLogP3
4.86
Consensus LogP
4.69
Log S (ESOL)
-6.42
Class (ESOL)
Insoluble
Log S (Ali)
-8.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.74
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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