About [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone (PubChem CID 118659789) has the molecular formula C28H30FN5O2
and a molecular weight of 487.58 g/mol. Its IUPAC name is [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-(2-methoxyethyl)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-methoxyethyl)piperazin-1-yl]methanone |
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| PubChem CID | 118659789 |
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| Molecular Formula | C28H30FN5O2 |
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| Molecular Weight | 487.58 g/mol |
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| Exact Mass | 487.24 |
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| IUPAC Name | [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone |
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| SMILES | COCCN1CCN(C(=O)c2ccc3c(c2)N(c2ncc(-c4ccccc4F)cn2)CC32CC2)CC1 |
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| InChI | InChI=1S/C28H30FN5O2/c1-36-15-14-32-10-12-33(13-11-32)26(35)20-6-7-23-25(16-20)34(19-28(23)8-9-28)27-30-17-21(18-31-27)22-4-2-3-5-24(22)29/h2-7,16-18H,8-15,19H2,1H3 |
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| InChIKey | HPAYYDKEAXEXJE-UHFFFAOYSA-N |
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| XLogP | 3.87 |
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| TPSA | 61.80 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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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 | 487.58 |
| LogP ≤ 5 | 3.87 |
| H-Bond Donors ≤ 5 | 0 |
| 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-methoxyethyl)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-methoxyethyl)piperazin-1-yl]methanone (CID 118659789) is [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-(2-methoxyethyl)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-methoxyethyl)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-methoxyethyl)piperazin-1-yl]methanone is COCCN1CCN(C(=O)c2ccc3c(c2)N(c2ncc(-c4ccccc4F)cn2)CC32CC2)CC1.
What is the InChIKey of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
The InChIKey is HPAYYDKEAXEXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2/c1-36-15-14-32-10-12-33(13-11-32)26(35)20-6-7-23-25(16-20)34(19-28(23)8-9-28)27-30-17-21(18-31-27)22-4-2-3-5-24(22)29/h2-7,16-18H,8-15,19H2,1H3.
What are the key properties of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone has a molecular weight of 487.58 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 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-methoxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 118659789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).