About [3-[(3-fluorophenyl)methyl]-1-methylindol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
[3-[(3-fluorophenyl)methyl]-1-methylindol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (PubChem CID 66840689) has the molecular formula C28H28FN5O2S
and a molecular weight of 517.63 g/mol. Its IUPAC name is [3-[(3-fluorophenyl)methyl]-1-methylindol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.
Molecular Properties
| Compound Name | [3-[(3-fluorophenyl)methyl]-1-methylindol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone |
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| PubChem CID | 66840689 |
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| Molecular Formula | C28H28FN5O2S |
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| Molecular Weight | 517.63 g/mol |
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| Exact Mass | 517.19 |
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| IUPAC Name | [3-[(3-fluorophenyl)methyl]-1-methylindol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone |
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| SMILES | Cn1cc(Cc2cccc(F)c2)c2ccc(C(=O)N3CC(N4CCN(C(=O)c5nccs5)CC4)C3)cc21 |
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| InChI | InChI=1S/C28H28FN5O2S/c1-31-16-21(13-19-3-2-4-22(29)14-19)24-6-5-20(15-25(24)31)27(35)34-17-23(18-34)32-8-10-33(11-9-32)28(36)26-30-7-12-37-26/h2-7,12,14-16,23H,8-11,13,17-18H2,1H3 |
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| InChIKey | XLHHTWUDTDMZNP-UHFFFAOYSA-N |
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| XLogP | 3.65 |
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| TPSA | 61.68 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 517.63 |
| LogP ≤ 5 | 3.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [3-[(3-fluorophenyl)methyl]-1-methylindol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The IUPAC name of [3-[(3-fluorophenyl)methyl]-1-methylindol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (CID 66840689) is [3-[(3-fluorophenyl)methyl]-1-methylindol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.
What is the SMILES notation for [3-[(3-fluorophenyl)methyl]-1-methylindol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The canonical SMILES for [3-[(3-fluorophenyl)methyl]-1-methylindol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is Cn1cc(Cc2cccc(F)c2)c2ccc(C(=O)N3CC(N4CCN(C(=O)c5nccs5)CC4)C3)cc21.
What is the InChIKey of [3-[(3-fluorophenyl)methyl]-1-methylindol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The InChIKey is XLHHTWUDTDMZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O2S/c1-31-16-21(13-19-3-2-4-22(29)14-19)24-6-5-20(15-25(24)31)27(35)34-17-23(18-34)32-8-10-33(11-9-32)28(36)26-30-7-12-37-26/h2-7,12,14-16,23H,8-11,13,17-18H2,1H3.
What are the key properties of [3-[(3-fluorophenyl)methyl]-1-methylindol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
[3-[(3-fluorophenyl)methyl]-1-methylindol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone has a molecular weight of 517.63 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-fluorophenyl)methyl]-1-methylindol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 66840689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).