About [(2S)-6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl]-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone
[(2S)-6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl]-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone (PubChem CID 178151935) has the molecular formula C25H23ClFN3OS
and a molecular weight of 468.00 g/mol. Its IUPAC name is [(2S)-6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl]-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone.
Molecular Properties
| Compound Name | [(2S)-6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl]-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone |
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| PubChem CID | 178151935 |
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| Molecular Formula | C25H23ClFN3OS |
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| Molecular Weight | 468.00 g/mol |
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| Exact Mass | 467.12 |
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| IUPAC Name | [(2S)-6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl]-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone |
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| SMILES | C[C@H]1Cc2cc(F)c(SN)cc2N1C(=O)C1CN(c2ccc(-c3ccccc3Cl)cc2)C1 |
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| 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/t15-/m0/s1 |
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| InChIKey | KTVYZDYYASZXPE-HNNXBMFYSA-N |
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| XLogP | 5.53 |
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| TPSA | 49.57 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| 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'} |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl]-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone?
The IUPAC name of [(2S)-6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl]-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone (CID 178151935) is [(2S)-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 [(2S)-6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl]-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone?
The canonical SMILES for [(2S)-6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl]-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone is C[C@H]1Cc2cc(F)c(SN)cc2N1C(=O)C1CN(c2ccc(-c3ccccc3Cl)cc2)C1.
What is the InChIKey of [(2S)-6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl]-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone?
The InChIKey is KTVYZDYYASZXPE-HNNXBMFYSA-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/t15-/m0/s1.
What are the key properties of [(2S)-6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl]-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone?
[(2S)-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 [(2S)-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 178151935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).