[email protected]
CAS 105105-00-8 4-(2,3-DIHYDRO-INDOL-1-YL)-4-OXO-BUTYRIC ACID molecular structure lightbox
CAS RN: 105105-00-8

4-(2,3-DIHYDRO-INDOL-1-YL)-4-OXO-BUTYRIC ACID

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250325 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS105105-00-8
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

105105-00-8 / 4-(2,3-dihydroindol-1-yl)-4-oxobutanoic acid

4-(2,3-Dihydro-indol-1-yl)-4-oxo-butyric acid | DTXSID10352628 | RefChem:286874

Standard CAS: 105105-00-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
105105-00-8
Multi CAS
No
Molecular Formula
C12H13NO3
Molecular Weight
219.240000
Exact Mass
219.089543
SMILES
C1CN(C2=CC=CC=C21)C(=O)CCC(=O)O
InChI
InChI=1S/C12H13NO3/c14-11(5-6-12(15)16)13-8-7-9-3-1-2-4-10(9)13/h1-4H,5-8H2,(H,15,16)
InChIKey
SWNRXQYQTQVWKA-UHFFFAOYSA-N
Synonyms
4-(2,3-Dihydro-indol-1-yl)-4-oxo-butyric acid DTXSID10352628 RefChem:286874 DTXCID90303693 4-(Indolin-1-yl)-4-oxobutanoic acid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.37
TPSA
57.61

LogP / Solubility

WLOGP
1.44
MLOGP
1.27
XLogP3
0.7
Consensus LogP
1.14
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.03

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us