About N-[(4-aminosulfanylphenyl)methyl]-5-[2-fluoro-6-(trifluoromethyl)phenyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
N-[(4-aminosulfanylphenyl)methyl]-5-[2-fluoro-6-(trifluoromethyl)phenyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (PubChem CID 134549023) has the molecular formula C27H25F4N3OS
and a molecular weight of 515.58 g/mol. Its IUPAC name is N-[(4-aminosulfanylphenyl)methyl]-5-[2-fluoro-6-(trifluoromethyl)phenyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.
Molecular Properties
| Compound Name | N-[(4-aminosulfanylphenyl)methyl]-5-[2-fluoro-6-(trifluoromethyl)phenyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide |
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| PubChem CID | 134549023 |
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| Molecular Formula | C27H25F4N3OS |
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| Molecular Weight | 515.58 g/mol |
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| Exact Mass | 515.17 |
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| IUPAC Name | N-[(4-aminosulfanylphenyl)methyl]-5-[2-fluoro-6-(trifluoromethyl)phenyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide |
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| SMILES | NSc1ccc(CNC(=O)N2CC3(CCCC3)c3cc(-c4c(F)cccc4C(F)(F)F)ccc32)cc1 |
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| InChI | InChI=1S/C27H25F4N3OS/c28-22-5-3-4-20(27(29,30)31)24(22)18-8-11-23-21(14-18)26(12-1-2-13-26)16-34(23)25(35)33-15-17-6-9-19(36-32)10-7-17/h3-11,14H,1-2,12-13,15-16,32H2,(H,33,35) |
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| InChIKey | BLFKTNWCQNRFDC-UHFFFAOYSA-N |
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| XLogP | 7.02 |
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| TPSA | 58.36 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 515.58 |
| LogP ≤ 5 | 7.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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 N-[(4-aminosulfanylphenyl)methyl]-5-[2-fluoro-6-(trifluoromethyl)phenyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The IUPAC name of N-[(4-aminosulfanylphenyl)methyl]-5-[2-fluoro-6-(trifluoromethyl)phenyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (CID 134549023) is N-[(4-aminosulfanylphenyl)methyl]-5-[2-fluoro-6-(trifluoromethyl)phenyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.
What is the SMILES notation for N-[(4-aminosulfanylphenyl)methyl]-5-[2-fluoro-6-(trifluoromethyl)phenyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The canonical SMILES for N-[(4-aminosulfanylphenyl)methyl]-5-[2-fluoro-6-(trifluoromethyl)phenyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is NSc1ccc(CNC(=O)N2CC3(CCCC3)c3cc(-c4c(F)cccc4C(F)(F)F)ccc32)cc1.
What is the InChIKey of N-[(4-aminosulfanylphenyl)methyl]-5-[2-fluoro-6-(trifluoromethyl)phenyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The InChIKey is BLFKTNWCQNRFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N3OS/c28-22-5-3-4-20(27(29,30)31)24(22)18-8-11-23-21(14-18)26(12-1-2-13-26)16-34(23)25(35)33-15-17-6-9-19(36-32)10-7-17/h3-11,14H,1-2,12-13,15-16,32H2,(H,33,35).
What are the key properties of N-[(4-aminosulfanylphenyl)methyl]-5-[2-fluoro-6-(trifluoromethyl)phenyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
N-[(4-aminosulfanylphenyl)methyl]-5-[2-fluoro-6-(trifluoromethyl)phenyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 515.58 g/mol, XLogP of 7.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminosulfanylphenyl)methyl]-5-[2-fluoro-6-(trifluoromethyl)phenyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 134549023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).