About (6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone
(6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone (PubChem CID 178151878) has the molecular formula C25H23ClFN3OS
and a molecular weight of 468.00 g/mol. Its IUPAC name is (6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone.
Molecular Properties
| Compound Name | (6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone |
|---|
| PubChem CID | 178151878 |
|---|
| Molecular Formula | C25H23ClFN3OS |
|---|
| Molecular Weight | 468.00 g/mol |
|---|
| Exact Mass | 467.12 |
|---|
| IUPAC Name | (6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone |
|---|
| SMILES | CC1Cc2cc(F)c(SN)cc2N1C(=O)C1CN(c2ccc(-c3ccccc3Cl)cc2)C1 |
|---|
| InChI | InChI=1S/C25H23ClFN3OS/c1-15-10-17-11-22(27)24(32-28)12-23(17)30(15)25(31)18-13-29(14-18)19-8-6-16(7-9-19)20-4-2-3-5-21(20)26/h2-9,11-12,15,18H,10,13-14,28H2,1H3 |
|---|
| InChIKey | KTVYZDYYASZXPE-UHFFFAOYSA-N |
|---|
| XLogP | 5.53 |
|---|
| TPSA | 49.57 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 468.00 |
| LogP ≤ 5 | 5.53 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze (6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone 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 (6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone?
The IUPAC name of (6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone (CID 178151878) is (6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone.
What is the SMILES notation for (6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone?
The canonical SMILES for (6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone is CC1Cc2cc(F)c(SN)cc2N1C(=O)C1CN(c2ccc(-c3ccccc3Cl)cc2)C1.
What is the InChIKey of (6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone?
The InChIKey is KTVYZDYYASZXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN3OS/c1-15-10-17-11-22(27)24(32-28)12-23(17)30(15)25(31)18-13-29(14-18)19-8-6-16(7-9-19)20-4-2-3-5-21(20)26/h2-9,11-12,15,18H,10,13-14,28H2,1H3.
What are the key properties of (6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone?
(6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone has a molecular weight of 468.00 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone is sourced from PubChem (CID 178151878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).