About 2-[5-(aminomethyl)-1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-2-oxoethanesulfinic acid
2-[5-(aminomethyl)-1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-2-oxoethanesulfinic acid (PubChem CID 143809231) has the molecular formula C28H27N3O5S
and a molecular weight of 517.61 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-2-oxoethanesulfinic acid.
Molecular Properties
| Compound Name | 2-[5-(aminomethyl)-1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-2-oxoethanesulfinic acid |
|---|
| PubChem CID | 143809231 |
|---|
| Molecular Formula | C28H27N3O5S |
|---|
| Molecular Weight | 517.61 g/mol |
|---|
| Exact Mass | 517.17 |
|---|
| IUPAC Name | 2-[5-(aminomethyl)-1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-2-oxoethanesulfinic acid |
|---|
| SMILES | NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC1)CN2C(=O)CS(=O)O |
|---|
| InChI | InChI=1S/C28H27N3O5S/c29-17-21-7-10-24-23(16-21)28(19-31(24)26(32)18-37(34)35)12-14-30(15-13-28)27(33)25-11-9-22(36-25)8-6-20-4-2-1-3-5-20/h1-5,7,9-11,16H,12-15,17-19,29H2,(H,34,35) |
|---|
| InChIKey | CYWNBRRUHRCNLZ-UHFFFAOYSA-N |
|---|
| XLogP | 2.88 |
|---|
| TPSA | 117.08 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 517.61 |
| LogP ≤ 5 | 2.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze 2-[5-(aminomethyl)-1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-2-oxoethanesulfinic acid 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 2-[5-(aminomethyl)-1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-2-oxoethanesulfinic acid?
The IUPAC name of 2-[5-(aminomethyl)-1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-2-oxoethanesulfinic acid (CID 143809231) is 2-[5-(aminomethyl)-1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-2-oxoethanesulfinic acid.
What is the SMILES notation for 2-[5-(aminomethyl)-1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-2-oxoethanesulfinic acid?
The canonical SMILES for 2-[5-(aminomethyl)-1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-2-oxoethanesulfinic acid is NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC1)CN2C(=O)CS(=O)O.
What is the InChIKey of 2-[5-(aminomethyl)-1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-2-oxoethanesulfinic acid?
The InChIKey is CYWNBRRUHRCNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5S/c29-17-21-7-10-24-23(16-21)28(19-31(24)26(32)18-37(34)35)12-14-30(15-13-28)27(33)25-11-9-22(36-25)8-6-20-4-2-1-3-5-20/h1-5,7,9-11,16H,12-15,17-19,29H2,(H,34,35).
What are the key properties of 2-[5-(aminomethyl)-1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-2-oxoethanesulfinic acid?
2-[5-(aminomethyl)-1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-2-oxoethanesulfinic acid has a molecular weight of 517.61 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-2-oxoethanesulfinic acid is sourced from PubChem (CID 143809231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).