3-(2-Methyl-1h-indol-3-yl)-3-oxopropanenitrile
TL;DR: 3-(2-Methyl-1h-indol-3-yl)-3-oxopropanenitrile (CAS 77180-80-4) is a chemical compound with molecular formula C12H10N2O and molecular weight 198.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile
Also Known As: 3-(2-methyl-1h-indol-3-yl)-3-oxopropanenitrile, D(+)-glucuronicacid, methylindolyloxopropanenitrile, 3- -2-METHYLINDOLE, 2-methyl-3-cyanoacetyl indole
| Molecular Formula | C12H10N2O |
|---|---|
| Molecular Weight | 198.08 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 56.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 198.07932 |
| Heavy Atoms | 15 |
| Complexity | 304.0 |
Chemical Identifiers
| CAS Number | 77180-80-4 |
|---|---|
| SMILES | CC1=C(C2=CC=CC=C2N1)C(=O)CC#N |
| InChIKey | WUECABRAWUKURJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(2-Methyl-1h-indol-3-yl)-3-oxopropanenitrile (CAS 77180-80-4), with molecular formula C12H10N2O and molecular weight 198.08 g/mol. IUPAC: 3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile.
Chemical Property Profile of 3-(2-Methyl-1h-indol-3-yl)-3-oxopropanenitrile
Property Insights of 3-(2-Methyl-1h-indol-3-yl)-3-oxopropanenitrile
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(2-Methyl-1h-indol-3-yl)-3-oxopropanenitrile. With a topological polar surface area (TPSA) of 56.7 Ų, 3-(2-Methyl-1h-indol-3-yl)-3-oxopropanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(2-Methyl-1h-indol-3-yl)-3-oxopropanenitrile 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-(2-Methyl-1h-indol-3-yl)-3-oxopropanenitrile?
The CAS number of 3-(2-Methyl-1h-indol-3-yl)-3-oxopropanenitrile is 77180-80-4.
What is the molecular formula of 3-(2-Methyl-1h-indol-3-yl)-3-oxopropanenitrile?
The molecular formula of 3-(2-Methyl-1h-indol-3-yl)-3-oxopropanenitrile is C12H10N2O.
What is the molecular weight of 3-(2-Methyl-1h-indol-3-yl)-3-oxopropanenitrile?
The molecular weight of 3-(2-Methyl-1h-indol-3-yl)-3-oxopropanenitrile is 198.08 g/mol.
Where can I buy 3-(2-Methyl-1h-indol-3-yl)-3-oxopropanenitrile?
You can request a quote for 3-(2-Methyl-1h-indol-3-yl)-3-oxopropanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(2-Methyl-1h-indol-3-yl)-3-oxopropanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-(2-Methyl-1h-indol-3-yl)-3-oxopropanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.