About tert-butyl 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetate
tert-butyl 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetate (PubChem CID 69154300) has the molecular formula C31H37ClFN3O4
and a molecular weight of 570.11 g/mol. Its IUPAC name is tert-butyl 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetate.
Molecular Properties
| Compound Name | tert-butyl 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetate |
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| PubChem CID | 69154300 |
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| Molecular Formula | C31H37ClFN3O4 |
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| Molecular Weight | 570.11 g/mol |
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| Exact Mass | 569.25 |
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| IUPAC Name | tert-butyl 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetate |
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| SMILES | CC(C)(C)OC(=O)Cn1c(C(=O)N2CCOCC2)c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc21 |
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| InChI | InChI=1S/C31H37ClFN3O4/c1-31(2,3)40-27(37)20-36-26-10-5-4-7-22(26)23(29(36)30(38)35-15-17-39-18-16-35)19-34-13-11-21(12-14-34)28-24(32)8-6-9-25(28)33/h4-10,21H,11-20H2,1-3H3 |
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| InChIKey | NNQYXFZAEIVVNN-UHFFFAOYSA-N |
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| XLogP | 5.63 |
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| TPSA | 64.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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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 | 570.11 |
| LogP ≤ 5 | 5.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetate (CID 69154300) is tert-butyl 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetate is CC(C)(C)OC(=O)Cn1c(C(=O)N2CCOCC2)c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc21.
What is the InChIKey of tert-butyl 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetate?
The InChIKey is NNQYXFZAEIVVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClFN3O4/c1-31(2,3)40-27(37)20-36-26-10-5-4-7-22(26)23(29(36)30(38)35-15-17-39-18-16-35)19-34-13-11-21(12-14-34)28-24(32)8-6-9-25(28)33/h4-10,21H,11-20H2,1-3H3.
What are the key properties of tert-butyl 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetate?
tert-butyl 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetate has a molecular weight of 570.11 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetate is sourced from PubChem (CID 69154300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).