About [5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone
[5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone (PubChem CID 71481102) has the molecular formula C34H32FN3OS
and a molecular weight of 549.72 g/mol. Its IUPAC name is [5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone.
Molecular Properties
| Compound Name | [5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone |
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| PubChem CID | 71481102 |
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| Molecular Formula | C34H32FN3OS |
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| Molecular Weight | 549.72 g/mol |
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| Exact Mass | 549.23 |
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| IUPAC Name | [5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone |
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| SMILES | Cc1cc(C(=O)N2CC3(CCN(C/C=C/c4ccccc4)CC3)c3cc(Sc4ccc(F)cc4)ccc32)ccn1 |
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| InChI | InChI=1S/C34H32FN3OS/c1-25-22-27(15-18-36-25)33(39)38-24-34(16-20-37(21-17-34)19-5-8-26-6-3-2-4-7-26)31-23-30(13-14-32(31)38)40-29-11-9-28(35)10-12-29/h2-15,18,22-23H,16-17,19-21,24H2,1H3/b8-5+ |
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| InChIKey | TXBLQABRCKMVSI-VMPITWQZSA-N |
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| XLogP | 7.39 |
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| TPSA | 36.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 549.72 |
| LogP ≤ 5 | 7.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone?
The IUPAC name of [5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone (CID 71481102) is [5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone.
What is the SMILES notation for [5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone?
The canonical SMILES for [5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone is Cc1cc(C(=O)N2CC3(CCN(C/C=C/c4ccccc4)CC3)c3cc(Sc4ccc(F)cc4)ccc32)ccn1.
What is the InChIKey of [5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone?
The InChIKey is TXBLQABRCKMVSI-VMPITWQZSA-N. The full InChI is InChI=1S/C34H32FN3OS/c1-25-22-27(15-18-36-25)33(39)38-24-34(16-20-37(21-17-34)19-5-8-26-6-3-2-4-7-26)31-23-30(13-14-32(31)38)40-29-11-9-28(35)10-12-29/h2-15,18,22-23H,16-17,19-21,24H2,1H3/b8-5+.
What are the key properties of [5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone?
[5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone has a molecular weight of 549.72 g/mol, XLogP of 7.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-methyl-4-pyridinyl)methanone is sourced from PubChem (CID 71481102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).