benzyl 3-benzylsulfanyl-3-(1H-indol-3-yl)-2-nitropropanoate
TL;DR: benzyl 3-benzylsulfanyl-3-(1H-indol-3-yl)-2-nitropropanoate (CAS 347401-05-2) is a chemical compound with molecular formula C25H22N2O4S and molecular weight 446.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzyl 3-benzylsulfanyl-3-(1H-indol-3-yl)-2-nitropropanoate
Also Known As: Benzyl 3-(benzylthio)-3-(1H-indol-3-yl)-2-nitropropanoate, benzyl 3-benzylsulfanyl-3-(1H-indol-3-yl)-2-nitropropanoate, benzyl 3-(benzylsulfanyl)-3-(1H-indol-3-yl)-2-nitropropanoate
| Molecular Formula | C25H22N2O4S |
|---|---|
| Molecular Weight | 446.13 g/mol |
| LogP | 5.5311 |
| Topological Polar Surface Area | 85.23 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 9 |
| Exact Mass | 446.13004 |
| Heavy Atoms | 32 |
| Complexity | 1194.2936 |
Chemical Identifiers
| CAS Number | 347401-05-2 |
|---|---|
| SMILES | C1=CC=C(C=C1)COC(=O)C(C(C2=CNC3=CC=CC=C32)SCC4=CC=CC=C4)[N+](=O)[O-] |
Product Overview
benzyl 3-benzylsulfanyl-3-(1H-indol-3-yl)-2-nitropropanoate (CAS 347401-05-2), with molecular formula C25H22N2O4S and molecular weight 446.13 g/mol. IUPAC: benzyl 3-benzylsulfanyl-3-(1H-indol-3-yl)-2-nitropropanoate.
Chemical Property Profile of benzyl 3-benzylsulfanyl-3-(1H-indol-3-yl)-2-nitropropanoate
Property Insights of benzyl 3-benzylsulfanyl-3-(1H-indol-3-yl)-2-nitropropanoate
The XLogP value of 5.5311 indicates that benzyl 3-benzylsulfanyl-3-(1H-indol-3-yl)-2-nitropropanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 85.23 Ų falls within the moderate polarity range, balancing permeability and solubility for benzyl 3-benzylsulfanyl-3-(1H-indol-3-yl)-2-nitropropanoate. Following Lipinski's Rule of Five, benzyl 3-benzylsulfanyl-3-(1H-indol-3-yl)-2-nitropropanoate has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of benzyl 3-benzylsulfanyl-3-(1H-indol-3-yl)-2-nitropropanoate?
The CAS number of benzyl 3-benzylsulfanyl-3-(1H-indol-3-yl)-2-nitropropanoate is 347401-05-2.
What is the molecular formula of benzyl 3-benzylsulfanyl-3-(1H-indol-3-yl)-2-nitropropanoate?
The molecular formula of benzyl 3-benzylsulfanyl-3-(1H-indol-3-yl)-2-nitropropanoate is C25H22N2O4S.
What is the molecular weight of benzyl 3-benzylsulfanyl-3-(1H-indol-3-yl)-2-nitropropanoate?
The molecular weight of benzyl 3-benzylsulfanyl-3-(1H-indol-3-yl)-2-nitropropanoate is 446.13 g/mol.
Where can I buy benzyl 3-benzylsulfanyl-3-(1H-indol-3-yl)-2-nitropropanoate?
You can request a quote for benzyl 3-benzylsulfanyl-3-(1H-indol-3-yl)-2-nitropropanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for benzyl 3-benzylsulfanyl-3-(1H-indol-3-yl)-2-nitropropanoate?
Yes, KEHONG BIO provides custom synthesis services for benzyl 3-benzylsulfanyl-3-(1H-indol-3-yl)-2-nitropropanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.