About 2-[(2S)-4-ethylidenepyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrole
2-[(2S)-4-ethylidenepyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrole (PubChem CID 149091484) has the molecular formula C30H32N4
and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-[(2S)-4-ethylidenepyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrole.
Molecular Properties
| Compound Name | 2-[(2S)-4-ethylidenepyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrole |
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| PubChem CID | 149091484 |
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| Molecular Formula | C30H32N4 |
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| Molecular Weight | 448.61 g/mol |
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| Exact Mass | 448.26 |
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| IUPAC Name | 2-[(2S)-4-ethylidenepyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrole |
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| SMILES | CC=C1CN[C@H](C2=NC=C(c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6)C5)cc4)cc3)C2)C1 |
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| InChI | InChI=1S/C30H32N4/c1-2-20-14-28(32-17-20)30-16-26(19-34-30)24-11-7-22(8-12-24)21-5-9-23(10-6-21)25-15-29(33-18-25)27-4-3-13-31-27/h2,5-12,18-19,27-28,31-32H,3-4,13-17H2,1H3/t27-,28-/m0/s1 |
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| InChIKey | QSLRNQHACZOLQS-NSOVKSMOSA-N |
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| XLogP | 5.78 |
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| TPSA | 48.78 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 448.61 |
| LogP ≤ 5 | 5.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(2S)-4-ethylidenepyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrole?
The IUPAC name of 2-[(2S)-4-ethylidenepyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrole (CID 149091484) is 2-[(2S)-4-ethylidenepyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrole.
What is the SMILES notation for 2-[(2S)-4-ethylidenepyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrole?
The canonical SMILES for 2-[(2S)-4-ethylidenepyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrole is CC=C1CN[C@H](C2=NC=C(c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6)C5)cc4)cc3)C2)C1.
What is the InChIKey of 2-[(2S)-4-ethylidenepyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrole?
The InChIKey is QSLRNQHACZOLQS-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H32N4/c1-2-20-14-28(32-17-20)30-16-26(19-34-30)24-11-7-22(8-12-24)21-5-9-23(10-6-21)25-15-29(33-18-25)27-4-3-13-31-27/h2,5-12,18-19,27-28,31-32H,3-4,13-17H2,1H3/t27-,28-/m0/s1.
What are the key properties of 2-[(2S)-4-ethylidenepyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrole?
2-[(2S)-4-ethylidenepyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrole has a molecular weight of 448.61 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-ethylidenepyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrole is sourced from PubChem (CID 149091484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).