About tert-butyl N-[5-(1-acetyl-2,3-dihydroindol-3-yl)-5-oxopentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate
tert-butyl N-[5-(1-acetyl-2,3-dihydroindol-3-yl)-5-oxopentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate (PubChem CID 69218680) has the molecular formula C29H35F3N2O5
and a molecular weight of 548.60 g/mol. Its IUPAC name is tert-butyl N-[5-(1-acetyl-2,3-dihydroindol-3-yl)-5-oxopentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[5-(1-acetyl-2,3-dihydroindol-3-yl)-5-oxopentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate |
|---|
| PubChem CID | 69218680 |
|---|
| Molecular Formula | C29H35F3N2O5 |
|---|
| Molecular Weight | 548.60 g/mol |
|---|
| Exact Mass | 548.25 |
|---|
| IUPAC Name | tert-butyl N-[5-(1-acetyl-2,3-dihydroindol-3-yl)-5-oxopentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate |
|---|
| SMILES | CC(=O)N1CC(C(=O)CCCCN(CCc2ccccc2OC(F)(F)F)C(=O)OC(C)(C)C)c2ccccc21 |
|---|
| InChI | InChI=1S/C29H35F3N2O5/c1-20(35)34-19-23(22-12-6-7-13-24(22)34)25(36)14-9-10-17-33(27(37)39-28(2,3)4)18-16-21-11-5-8-15-26(21)38-29(30,31)32/h5-8,11-13,15,23H,9-10,14,16-19H2,1-4H3 |
|---|
| InChIKey | VBFODOFXENRHLQ-UHFFFAOYSA-N |
|---|
| XLogP | 6.25 |
|---|
| TPSA | 76.15 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 548.60 |
| LogP ≤ 5 | 6.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze tert-butyl N-[5-(1-acetyl-2,3-dihydroindol-3-yl)-5-oxopentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[5-(1-acetyl-2,3-dihydroindol-3-yl)-5-oxopentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[5-(1-acetyl-2,3-dihydroindol-3-yl)-5-oxopentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate (CID 69218680) is tert-butyl N-[5-(1-acetyl-2,3-dihydroindol-3-yl)-5-oxopentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(1-acetyl-2,3-dihydroindol-3-yl)-5-oxopentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(1-acetyl-2,3-dihydroindol-3-yl)-5-oxopentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate is CC(=O)N1CC(C(=O)CCCCN(CCc2ccccc2OC(F)(F)F)C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl N-[5-(1-acetyl-2,3-dihydroindol-3-yl)-5-oxopentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate?
The InChIKey is VBFODOFXENRHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N2O5/c1-20(35)34-19-23(22-12-6-7-13-24(22)34)25(36)14-9-10-17-33(27(37)39-28(2,3)4)18-16-21-11-5-8-15-26(21)38-29(30,31)32/h5-8,11-13,15,23H,9-10,14,16-19H2,1-4H3.
What are the key properties of tert-butyl N-[5-(1-acetyl-2,3-dihydroindol-3-yl)-5-oxopentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate?
tert-butyl N-[5-(1-acetyl-2,3-dihydroindol-3-yl)-5-oxopentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate has a molecular weight of 548.60 g/mol, XLogP of 6.25, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(1-acetyl-2,3-dihydroindol-3-yl)-5-oxopentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate is sourced from PubChem (CID 69218680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).