About [5-bromo-7-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
[5-bromo-7-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone (PubChem CID 15987827) has the molecular formula C24H28BrN3O3S
and a molecular weight of 518.48 g/mol. Its IUPAC name is [5-bromo-7-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone.
Molecular Properties
| Compound Name | [5-bromo-7-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone |
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| PubChem CID | 15987827 |
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| Molecular Formula | C24H28BrN3O3S |
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| Molecular Weight | 518.48 g/mol |
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| Exact Mass | 517.10 |
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| IUPAC Name | [5-bromo-7-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone |
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| SMILES | Cc1ccc(N2CCN(S(=O)(=O)c3cc(Br)cc4c3N(C(=O)C3CC3)CC4)CC2C)cc1 |
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| InChI | InChI=1S/C24H28BrN3O3S/c1-16-3-7-21(8-4-16)27-12-11-26(15-17(27)2)32(30,31)22-14-20(25)13-19-9-10-28(23(19)22)24(29)18-5-6-18/h3-4,7-8,13-14,17-18H,5-6,9-12,15H2,1-2H3 |
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| InChIKey | SJHIJQMXBKUUFL-UHFFFAOYSA-N |
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| XLogP | 3.96 |
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| TPSA | 60.93 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 518.48 |
| LogP ≤ 5 | 3.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-bromo-7-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone?
The IUPAC name of [5-bromo-7-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone (CID 15987827) is [5-bromo-7-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [5-bromo-7-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone?
The canonical SMILES for [5-bromo-7-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone is Cc1ccc(N2CCN(S(=O)(=O)c3cc(Br)cc4c3N(C(=O)C3CC3)CC4)CC2C)cc1.
What is the InChIKey of [5-bromo-7-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone?
The InChIKey is SJHIJQMXBKUUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O3S/c1-16-3-7-21(8-4-16)27-12-11-26(15-17(27)2)32(30,31)22-14-20(25)13-19-9-10-28(23(19)22)24(29)18-5-6-18/h3-4,7-8,13-14,17-18H,5-6,9-12,15H2,1-2H3.
What are the key properties of [5-bromo-7-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone?
[5-bromo-7-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone has a molecular weight of 518.48 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-7-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 15987827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).