Indole-3-(4'-oxo)butyric acid
TL;DR: Indole-3-(4'-oxo)butyric acid (CAS 835-45-0) is a chemical compound with molecular formula C12H11NO3 and molecular weight 217.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(1H-indol-3-yl)-4-oxobutanoic acid
Also Known As: 4-(1H-indol-3-yl)-4-oxobutanoic acid, Indole-3-(4'-oxo)butyric acid, CBKinase1_000052, CBKinase1_012452, TimTec1_003000
| Molecular Formula | C12H11NO3 |
|---|---|
| Molecular Weight | 217.07 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 70.2 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 217.0739 |
| Heavy Atoms | 16 |
| Complexity | 290.0 |
Chemical Identifiers
| CAS Number | 835-45-0 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C(=CN2)C(=O)CCC(=O)O |
| InChIKey | NLUOPJQCFYTMGC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Indole-3-(4'-oxo)butyric acid (CAS 835-45-0), with molecular formula C12H11NO3 and molecular weight 217.07 g/mol. IUPAC: 4-(1H-indol-3-yl)-4-oxobutanoic acid.
Chemical Property Profile of Indole-3-(4'-oxo)butyric acid
Property Insights of Indole-3-(4'-oxo)butyric acid
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Indole-3-(4'-oxo)butyric acid. The TPSA of 70.2 Ų falls within the moderate polarity range, balancing permeability and solubility for Indole-3-(4'-oxo)butyric acid. Following Lipinski's Rule of Five, Indole-3-(4'-oxo)butyric acid has 2 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Indole-3-(4'-oxo)butyric acid?
The CAS number of Indole-3-(4'-oxo)butyric acid is 835-45-0.
What is the molecular formula of Indole-3-(4'-oxo)butyric acid?
The molecular formula of Indole-3-(4'-oxo)butyric acid is C12H11NO3.
What is the molecular weight of Indole-3-(4'-oxo)butyric acid?
The molecular weight of Indole-3-(4'-oxo)butyric acid is 217.07 g/mol.
Where can I buy Indole-3-(4'-oxo)butyric acid?
You can request a quote for Indole-3-(4'-oxo)butyric acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Indole-3-(4'-oxo)butyric acid?
Yes, KEHONG BIO provides custom synthesis services for Indole-3-(4'-oxo)butyric acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.