About 1-[6-[1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)indol-2-yl]-2-pyridinyl]azetidine-3-carboxylic acid
1-[6-[1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)indol-2-yl]-2-pyridinyl]azetidine-3-carboxylic acid (PubChem CID 156685932) has the molecular formula C28H19ClN4O4S2
and a molecular weight of 575.07 g/mol. Its IUPAC name is 1-[6-[1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)indol-2-yl]-2-pyridinyl]azetidine-3-carboxylic acid.
Molecular Properties
| Compound Name | 1-[6-[1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)indol-2-yl]-2-pyridinyl]azetidine-3-carboxylic acid |
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| PubChem CID | 156685932 |
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| Molecular Formula | C28H19ClN4O4S2 |
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| Molecular Weight | 575.07 g/mol |
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| Exact Mass | 574.05 |
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| IUPAC Name | 1-[6-[1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)indol-2-yl]-2-pyridinyl]azetidine-3-carboxylic acid |
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| SMILES | [C-]#[N+]c1sccc1-c1c(-c2cccc(N3CC(C(=O)O)C3)n2)n(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc12 |
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| InChI | InChI=1S/C28H19ClN4O4S2/c1-30-27-21(13-14-38-27)25-20-5-2-3-7-23(20)33(39(36,37)19-11-9-18(29)10-12-19)26(25)22-6-4-8-24(31-22)32-15-17(16-32)28(34)35/h2-14,17H,15-16H2,(H,34,35) |
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| InChIKey | PGGGRSBFPLMGLR-UHFFFAOYSA-N |
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| XLogP | 6.39 |
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| TPSA | 96.86 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 575.07 |
| LogP ≤ 5 | 6.39 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[6-[1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)indol-2-yl]-2-pyridinyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[6-[1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)indol-2-yl]-2-pyridinyl]azetidine-3-carboxylic acid (CID 156685932) is 1-[6-[1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)indol-2-yl]-2-pyridinyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[6-[1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)indol-2-yl]-2-pyridinyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[6-[1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)indol-2-yl]-2-pyridinyl]azetidine-3-carboxylic acid is [C-]#[N+]c1sccc1-c1c(-c2cccc(N3CC(C(=O)O)C3)n2)n(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of 1-[6-[1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)indol-2-yl]-2-pyridinyl]azetidine-3-carboxylic acid?
The InChIKey is PGGGRSBFPLMGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN4O4S2/c1-30-27-21(13-14-38-27)25-20-5-2-3-7-23(20)33(39(36,37)19-11-9-18(29)10-12-19)26(25)22-6-4-8-24(31-22)32-15-17(16-32)28(34)35/h2-14,17H,15-16H2,(H,34,35).
What are the key properties of 1-[6-[1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)indol-2-yl]-2-pyridinyl]azetidine-3-carboxylic acid?
1-[6-[1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)indol-2-yl]-2-pyridinyl]azetidine-3-carboxylic acid has a molecular weight of 575.07 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-(4-chlorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)indol-2-yl]-2-pyridinyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 156685932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).