About N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-4-methoxybenzenesulfonamide
N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-4-methoxybenzenesulfonamide (PubChem CID 23743623) has the molecular formula C28H24N4O5S
and a molecular weight of 528.59 g/mol. Its IUPAC name is N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-4-methoxybenzenesulfonamide.
Molecular Properties
| Compound Name | N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-4-methoxybenzenesulfonamide |
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| PubChem CID | 23743623 |
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| Molecular Formula | C28H24N4O5S |
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| Molecular Weight | 528.59 g/mol |
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| Exact Mass | 528.15 |
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| IUPAC Name | N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-4-methoxybenzenesulfonamide |
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| SMILES | COc1ccc(S(=O)(=O)N(CCc2c[nH]c3ccccc23)C2CC(=O)N(c3ccc(C#N)cc3)C2=O)cc1 |
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| InChI | InChI=1S/C28H24N4O5S/c1-37-22-10-12-23(13-11-22)38(35,36)31(15-14-20-18-30-25-5-3-2-4-24(20)25)26-16-27(33)32(28(26)34)21-8-6-19(17-29)7-9-21/h2-13,18,26,30H,14-16H2,1H3 |
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| InChIKey | MVSKPWQPFWUVCT-UHFFFAOYSA-N |
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| XLogP | 3.61 |
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| TPSA | 123.57 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 528.59 |
| LogP ≤ 5 | 3.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-4-methoxybenzenesulfonamide (CID 23743623) is N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(CCc2c[nH]c3ccccc23)C2CC(=O)N(c3ccc(C#N)cc3)C2=O)cc1.
What is the InChIKey of N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-4-methoxybenzenesulfonamide?
The InChIKey is MVSKPWQPFWUVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O5S/c1-37-22-10-12-23(13-11-22)38(35,36)31(15-14-20-18-30-25-5-3-2-4-24(20)25)26-16-27(33)32(28(26)34)21-8-6-19(17-29)7-9-21/h2-13,18,26,30H,14-16H2,1H3.
What are the key properties of N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-4-methoxybenzenesulfonamide?
N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-4-methoxybenzenesulfonamide has a molecular weight of 528.59 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 23743623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).