About 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 15989963) has the molecular formula C26H30BrN3O5S
and a molecular weight of 576.51 g/mol. Its IUPAC name is 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one.
Molecular Properties
| Compound Name | 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one |
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| PubChem CID | 15989963 |
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| Molecular Formula | C26H30BrN3O5S |
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| Molecular Weight | 576.51 g/mol |
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| Exact Mass | 575.11 |
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| IUPAC Name | 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one |
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| SMILES | COc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3cc(Br)cc4c3N(C(=O)C3CC3)CC4)CC2)cc1 |
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| InChI | InChI=1S/C26H30BrN3O5S/c1-35-22-6-4-21(5-7-22)28-11-13-29(14-12-28)24(31)9-15-36(33,34)23-17-20(27)16-19-8-10-30(25(19)23)26(32)18-2-3-18/h4-7,16-18H,2-3,8-15H2,1H3 |
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| InChIKey | BTZADMMWPYSZII-UHFFFAOYSA-N |
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| XLogP | 3.27 |
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| TPSA | 87.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 576.51 |
| LogP ≤ 5 | 3.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one (CID 15989963) is 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one is COc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3cc(Br)cc4c3N(C(=O)C3CC3)CC4)CC2)cc1.
What is the InChIKey of 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is BTZADMMWPYSZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN3O5S/c1-35-22-6-4-21(5-7-22)28-11-13-29(14-12-28)24(31)9-15-36(33,34)23-17-20(27)16-19-8-10-30(25(19)23)26(32)18-2-3-18/h4-7,16-18H,2-3,8-15H2,1H3.
What are the key properties of 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 576.51 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 15989963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).