About tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (PubChem CID 70220560) has the molecular formula C32H42BrN3O4
and a molecular weight of 612.61 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate |
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| PubChem CID | 70220560 |
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| Molecular Formula | C32H42BrN3O4 |
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| Molecular Weight | 612.61 g/mol |
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| Exact Mass | 611.24 |
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| IUPAC Name | tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate |
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| SMILES | COCCCn1c(C2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)C2)cc2ccccc21 |
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| InChI | InChI=1S/C32H42BrN3O4/c1-32(2,3)40-31(38)34-27(19-23-12-14-26(33)15-13-23)21-30(37)35-16-7-10-25(22-35)29-20-24-9-5-6-11-28(24)36(29)17-8-18-39-4/h5-6,9,11-15,20,25,27H,7-8,10,16-19,21-22H2,1-4H3,(H,34,38)/t25?,27-/m1/s1 |
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| InChIKey | WNIZHECZNMBOBP-ZCJYOONXSA-N |
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| XLogP | 6.67 |
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| TPSA | 72.80 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 612.61 |
| LogP ≤ 5 | 6.67 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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 tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (CID 70220560) is tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is COCCCn1c(C2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)C2)cc2ccccc21.
What is the InChIKey of tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?
The InChIKey is WNIZHECZNMBOBP-ZCJYOONXSA-N. The full InChI is InChI=1S/C32H42BrN3O4/c1-32(2,3)40-31(38)34-27(19-23-12-14-26(33)15-13-23)21-30(37)35-16-7-10-25(22-35)29-20-24-9-5-6-11-28(24)36(29)17-8-18-39-4/h5-6,9,11-15,20,25,27H,7-8,10,16-19,21-22H2,1-4H3,(H,34,38)/t25?,27-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate has a molecular weight of 612.61 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70220560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).