About [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 138403727) has the molecular formula C27H28FN5O2
and a molecular weight of 473.55 g/mol. Its IUPAC name is [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone |
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| PubChem CID | 138403727 |
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| Molecular Formula | C27H28FN5O2 |
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| Molecular Weight | 473.55 g/mol |
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| Exact Mass | 473.22 |
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| IUPAC Name | [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone |
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| SMILES | O=C(c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1)N1CCN(CCO)CC1 |
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| InChI | InChI=1S/C27H28FN5O2/c28-23-4-2-1-3-21(23)20-16-29-26(30-17-20)33-18-27(7-8-27)22-6-5-19(15-24(22)33)25(35)32-11-9-31(10-12-32)13-14-34/h1-6,15-17,34H,7-14,18H2 |
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| InChIKey | OYEVYMWYNUSNIX-UHFFFAOYSA-N |
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| XLogP | 3.22 |
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| TPSA | 72.80 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 473.55 |
| LogP ≤ 5 | 3.22 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 138403727) is [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is O=C(c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1)N1CCN(CCO)CC1.
What is the InChIKey of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The InChIKey is OYEVYMWYNUSNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O2/c28-23-4-2-1-3-21(23)20-16-29-26(30-17-20)33-18-27(7-8-27)22-6-5-19(15-24(22)33)25(35)32-11-9-31(10-12-32)13-14-34/h1-6,15-17,34H,7-14,18H2.
What are the key properties of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 473.55 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 138403727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).