About [(2R)-1-(4-bromophenyl)-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid
[(2R)-1-(4-bromophenyl)-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid (PubChem CID 67535268) has the molecular formula C28H33BrFN3O4
and a molecular weight of 574.49 g/mol. Its IUPAC name is [(2R)-1-(4-bromophenyl)-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid.
Molecular Properties
| Compound Name | [(2R)-1-(4-bromophenyl)-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid |
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| PubChem CID | 67535268 |
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| Molecular Formula | C28H33BrFN3O4 |
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| Molecular Weight | 574.49 g/mol |
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| Exact Mass | 573.16 |
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| IUPAC Name | [(2R)-1-(4-bromophenyl)-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid |
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| SMILES | COCCCn1c(C2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3)NC(=O)O)C2)cc2c(F)cccc21 |
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| InChI | InChI=1S/C28H33BrFN3O4/c1-37-14-4-13-33-25-7-2-6-24(30)23(25)17-26(33)20-5-3-12-32(18-20)27(34)16-22(31-28(35)36)15-19-8-10-21(29)11-9-19/h2,6-11,17,20,22,31H,3-5,12-16,18H2,1H3,(H,35,36)/t20?,22-/m1/s1 |
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| InChIKey | VBHQMBFUVOEFDB-LWMIZPGFSA-N |
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| XLogP | 5.55 |
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| TPSA | 83.80 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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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 | 574.49 |
| LogP ≤ 5 | 5.55 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2R)-1-(4-bromophenyl)-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2R)-1-(4-bromophenyl)-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid (CID 67535268) is [(2R)-1-(4-bromophenyl)-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-1-(4-bromophenyl)-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2R)-1-(4-bromophenyl)-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid is COCCCn1c(C2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3)NC(=O)O)C2)cc2c(F)cccc21.
What is the InChIKey of [(2R)-1-(4-bromophenyl)-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?
The InChIKey is VBHQMBFUVOEFDB-LWMIZPGFSA-N. The full InChI is InChI=1S/C28H33BrFN3O4/c1-37-14-4-13-33-25-7-2-6-24(30)23(25)17-26(33)20-5-3-12-32(18-20)27(34)16-22(31-28(35)36)15-19-8-10-21(29)11-9-19/h2,6-11,17,20,22,31H,3-5,12-16,18H2,1H3,(H,35,36)/t20?,22-/m1/s1.
What are the key properties of [(2R)-1-(4-bromophenyl)-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?
[(2R)-1-(4-bromophenyl)-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid has a molecular weight of 574.49 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-bromophenyl)-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 67535268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).