3-(2,6,6-Trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile
TL;DR: 3-(2,6,6-Trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile (CAS 1022580-03-5) is a chemical compound with molecular formula C18H18N2O and molecular weight 278.1419 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile
Also Known As: 3-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile, 3-(2,6,6-TRIMETHYL-4-OXO-5,6,7-TRIHYDROINDOLYL)BENZENECARBONITRILE, 3-(2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzonitrile
Technical Specifications
| Molecular Formula | C18H18N2O |
| Molecular Weight | 278.1419 g/mol |
| XLogP | 3.4 |
| Topological Polar Surface Area (TPSA) | 45.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 278.1419 Da |
| Heavy Atoms | 21 |
| Complexity | 475.0 |
| SMILES | CC1=CC2=C(N1C3=CC=CC(=C3)C#N)CC(CC2=O)(C)C |
| InChIKey | SHXUHQAXDUEORY-UHFFFAOYSA-N |
Chemical Property Profile of 3-(2,6,6-Trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile
Property Insights of 3-(2,6,6-Trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile
The XLogP value of 3.4 indicates that 3-(2,6,6-Trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 45.8 Ų, 3-(2,6,6-Trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(2,6,6-Trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 3-(2,6,6-Trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile?
The CAS number of 3-(2,6,6-Trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile is 1022580-03-5.
What is the molecular formula of 3-(2,6,6-Trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile?
The molecular formula of 3-(2,6,6-Trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile is C18H18N2O.
What is the molecular weight of 3-(2,6,6-Trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile?
The molecular weight of 3-(2,6,6-Trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile is 278.1419 g/mol.
Where can I buy 3-(2,6,6-Trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile?
You can request a quote for 3-(2,6,6-Trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-(2,6,6-Trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile?
Yes, CoreyChem provides custom synthesis services for 3-(2,6,6-Trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.