3-(Cyanoacetyl)indole
TL;DR: 3-(Cyanoacetyl)indole (CAS 436096-96-7) is a chemical compound with molecular formula C11H8N2O and molecular weight 184.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(1H-indol-3-yl)-3-oxopropanenitrile
Also Known As: 3-(1H-indol-3-yl)-3-oxopropanenitrile, 3-(Cyanoacetyl)indole, 3-cyanoacetylindole, 3-cyanoacetyl indole, 1H-Indole-3-propanenitrile, beta-oxo-
| Molecular Formula | C11H8N2O |
|---|---|
| Molecular Weight | 184.06 g/mol |
| LogP | 2.26428 |
| Topological Polar Surface Area | 56.65 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 184.06366 |
| Heavy Atoms | 14 |
| Complexity | 519.3122 |
Chemical Identifiers
| CAS Number | 436096-96-7 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C(=CN2)C(=O)CC#N |
Product Overview
3-(Cyanoacetyl)indole (CAS 436096-96-7), with molecular formula C11H8N2O and molecular weight 184.06 g/mol. IUPAC: 3-(1H-indol-3-yl)-3-oxopropanenitrile.
Chemical Property Profile of 3-(Cyanoacetyl)indole
Property Insights of 3-(Cyanoacetyl)indole
The XLogP value of 2.26428 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(Cyanoacetyl)indole. With a topological polar surface area (TPSA) of 56.65 Ų, 3-(Cyanoacetyl)indole exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(Cyanoacetyl)indole has 1 hydrogen bond donor(s) and 2 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 3-(Cyanoacetyl)indole?
The CAS number of 3-(Cyanoacetyl)indole is 436096-96-7.
What is the molecular formula of 3-(Cyanoacetyl)indole?
The molecular formula of 3-(Cyanoacetyl)indole is C11H8N2O.
What is the molecular weight of 3-(Cyanoacetyl)indole?
The molecular weight of 3-(Cyanoacetyl)indole is 184.06 g/mol.
Where can I buy 3-(Cyanoacetyl)indole?
You can request a quote for 3-(Cyanoacetyl)indole directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Cyanoacetyl)indole?
Yes, KEHONG BIO provides custom synthesis services for 3-(Cyanoacetyl)indole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.