About (E)-2-[1-(4-bromophenyl)ethenyl]-1-[5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]-3-methoxybut-2-en-1-one
(E)-2-[1-(4-bromophenyl)ethenyl]-1-[5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]-3-methoxybut-2-en-1-one (PubChem CID 143434097) has the molecular formula C27H32BrN3O3
and a molecular weight of 526.48 g/mol. Its IUPAC name is (E)-2-[1-(4-bromophenyl)ethenyl]-1-[5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]-3-methoxybut-2-en-1-one.
Molecular Properties
| Compound Name | (E)-2-[1-(4-bromophenyl)ethenyl]-1-[5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]-3-methoxybut-2-en-1-one |
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| PubChem CID | 143434097 |
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| Molecular Formula | C27H32BrN3O3 |
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| Molecular Weight | 526.48 g/mol |
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| Exact Mass | 525.16 |
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| IUPAC Name | (E)-2-[1-(4-bromophenyl)ethenyl]-1-[5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]-3-methoxybut-2-en-1-one |
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| SMILES | C=C(/C(C(=O)c1c[nH]c(C(=O)N2CCN(C3CCCC3)CC2)c1)=C(/C)OC)c1ccc(Br)cc1 |
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| InChI | InChI=1S/C27H32BrN3O3/c1-18(20-8-10-22(28)11-9-20)25(19(2)34-3)26(32)21-16-24(29-17-21)27(33)31-14-12-30(13-15-31)23-6-4-5-7-23/h8-11,16-17,23,29H,1,4-7,12-15H2,2-3H3/b25-19+ |
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| InChIKey | GGDBMRWMGOPMNF-NCELDCMTSA-N |
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| XLogP | 5.29 |
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| TPSA | 65.64 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 526.48 |
| LogP ≤ 5 | 5.29 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-2-[1-(4-bromophenyl)ethenyl]-1-[5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]-3-methoxybut-2-en-1-one?
The IUPAC name of (E)-2-[1-(4-bromophenyl)ethenyl]-1-[5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]-3-methoxybut-2-en-1-one (CID 143434097) is (E)-2-[1-(4-bromophenyl)ethenyl]-1-[5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]-3-methoxybut-2-en-1-one.
What is the SMILES notation for (E)-2-[1-(4-bromophenyl)ethenyl]-1-[5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]-3-methoxybut-2-en-1-one?
The canonical SMILES for (E)-2-[1-(4-bromophenyl)ethenyl]-1-[5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]-3-methoxybut-2-en-1-one is C=C(/C(C(=O)c1c[nH]c(C(=O)N2CCN(C3CCCC3)CC2)c1)=C(/C)OC)c1ccc(Br)cc1.
What is the InChIKey of (E)-2-[1-(4-bromophenyl)ethenyl]-1-[5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]-3-methoxybut-2-en-1-one?
The InChIKey is GGDBMRWMGOPMNF-NCELDCMTSA-N. The full InChI is InChI=1S/C27H32BrN3O3/c1-18(20-8-10-22(28)11-9-20)25(19(2)34-3)26(32)21-16-24(29-17-21)27(33)31-14-12-30(13-15-31)23-6-4-5-7-23/h8-11,16-17,23,29H,1,4-7,12-15H2,2-3H3/b25-19+.
What are the key properties of (E)-2-[1-(4-bromophenyl)ethenyl]-1-[5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]-3-methoxybut-2-en-1-one?
(E)-2-[1-(4-bromophenyl)ethenyl]-1-[5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]-3-methoxybut-2-en-1-one has a molecular weight of 526.48 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[1-(4-bromophenyl)ethenyl]-1-[5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]-3-methoxybut-2-en-1-one is sourced from PubChem (CID 143434097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).