About 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1H-indole;[1-(2-formamidoethyl)piperidin-4-yl] butanoate
6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1H-indole;[1-(2-formamidoethyl)piperidin-4-yl] butanoate (PubChem CID 145305096) has the molecular formula C29H35BrClN3O3
and a molecular weight of 588.97 g/mol. Its IUPAC name is 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1H-indole;[1-(2-formamidoethyl)piperidin-4-yl] butanoate.
Molecular Properties
| Compound Name | 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1H-indole;[1-(2-formamidoethyl)piperidin-4-yl] butanoate |
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| PubChem CID | 145305096 |
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| Molecular Formula | C29H35BrClN3O3 |
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| Molecular Weight | 588.97 g/mol |
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| Exact Mass | 587.16 |
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| IUPAC Name | 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1H-indole;[1-(2-formamidoethyl)piperidin-4-yl] butanoate |
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| SMILES | CCCC(=O)OC1CCN(CCNC=O)CC1.Cc1c(/C=C/c2ccc(Cl)cc2)[nH]c2cc(Br)ccc12 |
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| InChI | InChI=1S/C17H13BrClN.C12H22N2O3/c1-11-15-8-5-13(18)10-17(15)20-16(11)9-4-12-2-6-14(19)7-3-12;1-2-3-12(16)17-11-4-7-14(8-5-11)9-6-13-10-15/h2-10,20H,1H3;10-11H,2-9H2,1H3,(H,13,15)/b9-4+; |
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| InChIKey | MVNPSLFUFJROFF-JOKMOOFLSA-N |
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| XLogP | 6.60 |
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| TPSA | 74.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 588.97 |
| LogP ≤ 5 | 6.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1H-indole;[1-(2-formamidoethyl)piperidin-4-yl] butanoate?
The IUPAC name of 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1H-indole;[1-(2-formamidoethyl)piperidin-4-yl] butanoate (CID 145305096) is 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1H-indole;[1-(2-formamidoethyl)piperidin-4-yl] butanoate.
What is the SMILES notation for 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1H-indole;[1-(2-formamidoethyl)piperidin-4-yl] butanoate?
The canonical SMILES for 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1H-indole;[1-(2-formamidoethyl)piperidin-4-yl] butanoate is CCCC(=O)OC1CCN(CCNC=O)CC1.Cc1c(/C=C/c2ccc(Cl)cc2)[nH]c2cc(Br)ccc12.
What is the InChIKey of 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1H-indole;[1-(2-formamidoethyl)piperidin-4-yl] butanoate?
The InChIKey is MVNPSLFUFJROFF-JOKMOOFLSA-N. The full InChI is InChI=1S/C17H13BrClN.C12H22N2O3/c1-11-15-8-5-13(18)10-17(15)20-16(11)9-4-12-2-6-14(19)7-3-12;1-2-3-12(16)17-11-4-7-14(8-5-11)9-6-13-10-15/h2-10,20H,1H3;10-11H,2-9H2,1H3,(H,13,15)/b9-4+;.
What are the key properties of 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1H-indole;[1-(2-formamidoethyl)piperidin-4-yl] butanoate?
6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1H-indole;[1-(2-formamidoethyl)piperidin-4-yl] butanoate has a molecular weight of 588.97 g/mol, XLogP of 6.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1H-indole;[1-(2-formamidoethyl)piperidin-4-yl] butanoate is sourced from PubChem (CID 145305096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).