About 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 11421699) has the molecular formula C32H29N3O5S
and a molecular weight of 567.67 g/mol. Its IUPAC name is 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide.
Molecular Properties
| Compound Name | 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide |
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| PubChem CID | 11421699 |
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| Molecular Formula | C32H29N3O5S |
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| Molecular Weight | 567.67 g/mol |
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| Exact Mass | 567.18 |
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| IUPAC Name | 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide |
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| SMILES | COc1cc(OC)c(-c2cc3ccccc3n2C)cc1/C=C/C(=O)c1ccc(S(=O)(=O)NCc2cccnc2)cc1 |
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| InChI | InChI=1S/C32H29N3O5S/c1-35-28-9-5-4-8-24(28)18-29(35)27-17-25(31(39-2)19-32(27)40-3)12-15-30(36)23-10-13-26(14-11-23)41(37,38)34-21-22-7-6-16-33-20-22/h4-20,34H,21H2,1-3H3/b15-12+ |
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| InChIKey | MJZOJSAZGVEAAF-NTCAYCPXSA-N |
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| XLogP | 5.63 |
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| TPSA | 99.52 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 567.67 |
| LogP ≤ 5 | 5.63 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide (CID 11421699) is 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide is COc1cc(OC)c(-c2cc3ccccc3n2C)cc1/C=C/C(=O)c1ccc(S(=O)(=O)NCc2cccnc2)cc1.
What is the InChIKey of 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The InChIKey is MJZOJSAZGVEAAF-NTCAYCPXSA-N. The full InChI is InChI=1S/C32H29N3O5S/c1-35-28-9-5-4-8-24(28)18-29(35)27-17-25(31(39-2)19-32(27)40-3)12-15-30(36)23-10-13-26(14-11-23)41(37,38)34-21-22-7-6-16-33-20-22/h4-20,34H,21H2,1-3H3/b15-12+.
What are the key properties of 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide?
4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 567.67 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 11421699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).