About tert-butyl formate;5-[4-[(4-methyl-5-phenylmethoxypyrimidin-2-yl)methyl]piperidin-1-yl]-2,3-dihydro-1H-indole
tert-butyl formate;5-[4-[(4-methyl-5-phenylmethoxypyrimidin-2-yl)methyl]piperidin-1-yl]-2,3-dihydro-1H-indole (PubChem CID 174627843) has the molecular formula C31H40N4O3
and a molecular weight of 516.69 g/mol. Its IUPAC name is tert-butyl formate;5-[4-[(4-methyl-5-phenylmethoxypyrimidin-2-yl)methyl]piperidin-1-yl]-2,3-dihydro-1H-indole.
Molecular Properties
| Compound Name | tert-butyl formate;5-[4-[(4-methyl-5-phenylmethoxypyrimidin-2-yl)methyl]piperidin-1-yl]-2,3-dihydro-1H-indole |
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| PubChem CID | 174627843 |
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| Molecular Formula | C31H40N4O3 |
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| Molecular Weight | 516.69 g/mol |
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| Exact Mass | 516.31 |
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| IUPAC Name | tert-butyl formate;5-[4-[(4-methyl-5-phenylmethoxypyrimidin-2-yl)methyl]piperidin-1-yl]-2,3-dihydro-1H-indole |
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| SMILES | CC(C)(C)OC=O.Cc1nc(CC2CCN(c3ccc4c(c3)CCN4)CC2)ncc1OCc1ccccc1 |
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| InChI | InChI=1S/C26H30N4O.C5H10O2/c1-19-25(31-18-21-5-3-2-4-6-21)17-28-26(29-19)15-20-10-13-30(14-11-20)23-7-8-24-22(16-23)9-12-27-24;1-5(2,3)7-4-6/h2-8,16-17,20,27H,9-15,18H2,1H3;4H,1-3H3 |
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| InChIKey | GPVJPWLEFIEVNN-UHFFFAOYSA-N |
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| XLogP | 5.75 |
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| TPSA | 76.58 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 516.69 |
| LogP ≤ 5 | 5.75 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl formate;5-[4-[(4-methyl-5-phenylmethoxypyrimidin-2-yl)methyl]piperidin-1-yl]-2,3-dihydro-1H-indole?
The IUPAC name of tert-butyl formate;5-[4-[(4-methyl-5-phenylmethoxypyrimidin-2-yl)methyl]piperidin-1-yl]-2,3-dihydro-1H-indole (CID 174627843) is tert-butyl formate;5-[4-[(4-methyl-5-phenylmethoxypyrimidin-2-yl)methyl]piperidin-1-yl]-2,3-dihydro-1H-indole.
What is the SMILES notation for tert-butyl formate;5-[4-[(4-methyl-5-phenylmethoxypyrimidin-2-yl)methyl]piperidin-1-yl]-2,3-dihydro-1H-indole?
The canonical SMILES for tert-butyl formate;5-[4-[(4-methyl-5-phenylmethoxypyrimidin-2-yl)methyl]piperidin-1-yl]-2,3-dihydro-1H-indole is CC(C)(C)OC=O.Cc1nc(CC2CCN(c3ccc4c(c3)CCN4)CC2)ncc1OCc1ccccc1.
What is the InChIKey of tert-butyl formate;5-[4-[(4-methyl-5-phenylmethoxypyrimidin-2-yl)methyl]piperidin-1-yl]-2,3-dihydro-1H-indole?
The InChIKey is GPVJPWLEFIEVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O.C5H10O2/c1-19-25(31-18-21-5-3-2-4-6-21)17-28-26(29-19)15-20-10-13-30(14-11-20)23-7-8-24-22(16-23)9-12-27-24;1-5(2,3)7-4-6/h2-8,16-17,20,27H,9-15,18H2,1H3;4H,1-3H3.
What are the key properties of tert-butyl formate;5-[4-[(4-methyl-5-phenylmethoxypyrimidin-2-yl)methyl]piperidin-1-yl]-2,3-dihydro-1H-indole?
tert-butyl formate;5-[4-[(4-methyl-5-phenylmethoxypyrimidin-2-yl)methyl]piperidin-1-yl]-2,3-dihydro-1H-indole has a molecular weight of 516.69 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;5-[4-[(4-methyl-5-phenylmethoxypyrimidin-2-yl)methyl]piperidin-1-yl]-2,3-dihydro-1H-indole is sourced from PubChem (CID 174627843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).