About N-[[5-(6-chloro-3-cyano-1-methylindol-2-yl)-3-pyridinyl]methyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide
N-[[5-(6-chloro-3-cyano-1-methylindol-2-yl)-3-pyridinyl]methyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide (PubChem CID 59534638) has the molecular formula C26H20ClN5O4S
and a molecular weight of 534.00 g/mol. Its IUPAC name is N-[[5-(6-chloro-3-cyano-1-methylindol-2-yl)-3-pyridinyl]methyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide.
Molecular Properties
| Compound Name | N-[[5-(6-chloro-3-cyano-1-methylindol-2-yl)-3-pyridinyl]methyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide |
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| PubChem CID | 59534638 |
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| Molecular Formula | C26H20ClN5O4S |
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| Molecular Weight | 534.00 g/mol |
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| Exact Mass | 533.09 |
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| IUPAC Name | N-[[5-(6-chloro-3-cyano-1-methylindol-2-yl)-3-pyridinyl]methyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide |
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| SMILES | Cn1c(-c2cncc(CNS(=O)(=O)CCN3C(=O)c4ccccc4C3=O)c2)c(C#N)c2ccc(Cl)cc21 |
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| InChI | InChI=1S/C26H20ClN5O4S/c1-31-23-11-18(27)6-7-19(23)22(12-28)24(31)17-10-16(13-29-15-17)14-30-37(35,36)9-8-32-25(33)20-4-2-3-5-21(20)26(32)34/h2-7,10-11,13,15,30H,8-9,14H2,1H3 |
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| InChIKey | JDGUUSLCEOYWQH-UHFFFAOYSA-N |
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| XLogP | 3.48 |
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| TPSA | 125.16 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 534.00 |
| LogP ≤ 5 | 3.48 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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-[[5-(6-chloro-3-cyano-1-methylindol-2-yl)-3-pyridinyl]methyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide?
The IUPAC name of N-[[5-(6-chloro-3-cyano-1-methylindol-2-yl)-3-pyridinyl]methyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide (CID 59534638) is N-[[5-(6-chloro-3-cyano-1-methylindol-2-yl)-3-pyridinyl]methyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide.
What is the SMILES notation for N-[[5-(6-chloro-3-cyano-1-methylindol-2-yl)-3-pyridinyl]methyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide?
The canonical SMILES for N-[[5-(6-chloro-3-cyano-1-methylindol-2-yl)-3-pyridinyl]methyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide is Cn1c(-c2cncc(CNS(=O)(=O)CCN3C(=O)c4ccccc4C3=O)c2)c(C#N)c2ccc(Cl)cc21.
What is the InChIKey of N-[[5-(6-chloro-3-cyano-1-methylindol-2-yl)-3-pyridinyl]methyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide?
The InChIKey is JDGUUSLCEOYWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O4S/c1-31-23-11-18(27)6-7-19(23)22(12-28)24(31)17-10-16(13-29-15-17)14-30-37(35,36)9-8-32-25(33)20-4-2-3-5-21(20)26(32)34/h2-7,10-11,13,15,30H,8-9,14H2,1H3.
What are the key properties of N-[[5-(6-chloro-3-cyano-1-methylindol-2-yl)-3-pyridinyl]methyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide?
N-[[5-(6-chloro-3-cyano-1-methylindol-2-yl)-3-pyridinyl]methyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide has a molecular weight of 534.00 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(6-chloro-3-cyano-1-methylindol-2-yl)-3-pyridinyl]methyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide is sourced from PubChem (CID 59534638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).