[email protected]
CAS 582319-05-9 Propanedioic acid, 2-(acetylaMino)-2-[(7-chloro-1H-indol-3-yl)Methyl]-, 1,3-diethyl ester molecular structure lightbox
CAS RN: 582319-05-9

Propanedioic acid, 2-(acetylaMino)-2-[(7-chloro-1H-indol-3-yl)Methyl]-, 1,3-diethyl ester

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250613 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS582319-05-9
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

582319-05-9 / diethyl 2-acetamido-2-[(7-chloro-1H-indol-3-yl)methyl]propanedioate

Standard CAS: 582319-05-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
582319-05-9
Multi CAS
No
Molecular Formula
C18H21CLN2O5
Molecular Weight
380.800000
Exact Mass
380.113900
InChI
InChI=1S/C18H21ClN2O5/c1-4-25-16(23)18(21-11(3)22,17(24)26-5-2)9-12-10-20-15-13(12)7-6-8-14(15)19/h6-8,10,20H,4-5,9H2,1-3H3,(H,21,22)
InChIKey
ASMIVFYOQIDMLJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
9
Fraction Csp3
0.39
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
96.83
TPSA
97.49

LogP / Solubility

WLOGP
2.36
MLOGP
2.1
XLogP3
2.9
Consensus LogP
2.45
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
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)
-3.36

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

Customers Also Viewed

Get In Touch

Contact Us