About 4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidine-1-carboxylic acid
4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidine-1-carboxylic acid (PubChem CID 68561960) has the molecular formula C27H30Cl2N4O4
and a molecular weight of 545.47 g/mol. Its IUPAC name is 4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidine-1-carboxylic acid.
Molecular Properties
| Compound Name | 4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidine-1-carboxylic acid |
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| PubChem CID | 68561960 |
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| Molecular Formula | C27H30Cl2N4O4 |
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| Molecular Weight | 545.47 g/mol |
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| Exact Mass | 544.16 |
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| IUPAC Name | 4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidine-1-carboxylic acid |
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| SMILES | CN(C(=O)N(C1CCC1)C1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Cl)ccc21)C1CCN(C(=O)O)CC1 |
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| InChI | InChI=1S/C27H30Cl2N4O4/c1-31(20-10-12-32(13-11-20)26(36)37)25(35)33(21-6-3-7-21)27(16-17-4-2-5-18(28)14-17)22-9-8-19(29)15-23(22)30-24(27)34/h2,4-5,8-9,14-15,20-21H,3,6-7,10-13,16H2,1H3,(H,30,34)(H,36,37) |
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| InChIKey | XFHVTYXXVVZLRO-UHFFFAOYSA-N |
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| XLogP | 5.43 |
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| TPSA | 93.19 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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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 | 545.47 |
| LogP ≤ 5 | 5.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidine-1-carboxylic acid (CID 68561960) is 4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidine-1-carboxylic acid is CN(C(=O)N(C1CCC1)C1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Cl)ccc21)C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidine-1-carboxylic acid?
The InChIKey is XFHVTYXXVVZLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O4/c1-31(20-10-12-32(13-11-20)26(36)37)25(35)33(21-6-3-7-21)27(16-17-4-2-5-18(28)14-17)22-9-8-19(29)15-23(22)30-24(27)34/h2,4-5,8-9,14-15,20-21H,3,6-7,10-13,16H2,1H3,(H,30,34)(H,36,37).
What are the key properties of 4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidine-1-carboxylic acid?
4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidine-1-carboxylic acid has a molecular weight of 545.47 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 68561960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).