About 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]propanoic acid
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]propanoic acid (PubChem CID 44592766) has the molecular formula C31H32N2O7S
and a molecular weight of 576.67 g/mol. Its IUPAC name is 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]propanoic acid.
Molecular Properties
| Compound Name | 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]propanoic acid |
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| PubChem CID | 44592766 |
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| Molecular Formula | C31H32N2O7S |
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| Molecular Weight | 576.67 g/mol |
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| Exact Mass | 576.19 |
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| IUPAC Name | 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]propanoic acid |
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| SMILES | CC#CCOc1ccc(S(=O)(=O)NC(Cc2c(C)n(Cc3cccc(OC)c3)c3ccc(OC)cc23)C(=O)O)cc1 |
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| InChI | InChI=1S/C31H32N2O7S/c1-5-6-16-40-23-10-13-26(14-11-23)41(36,37)32-29(31(34)35)19-27-21(2)33(20-22-8-7-9-24(17-22)38-3)30-15-12-25(39-4)18-28(27)30/h7-15,17-18,29,32H,16,19-20H2,1-4H3,(H,34,35) |
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| InChIKey | XTVMSWRVEWKOHL-UHFFFAOYSA-N |
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| XLogP | 4.39 |
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| TPSA | 116.09 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 576.67 |
| LogP ≤ 5 | 4.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]propanoic acid?
The IUPAC name of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]propanoic acid (CID 44592766) is 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]propanoic acid.
What is the SMILES notation for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]propanoic acid?
The canonical SMILES for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]propanoic acid is CC#CCOc1ccc(S(=O)(=O)NC(Cc2c(C)n(Cc3cccc(OC)c3)c3ccc(OC)cc23)C(=O)O)cc1.
What is the InChIKey of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]propanoic acid?
The InChIKey is XTVMSWRVEWKOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O7S/c1-5-6-16-40-23-10-13-26(14-11-23)41(36,37)32-29(31(34)35)19-27-21(2)33(20-22-8-7-9-24(17-22)38-3)30-15-12-25(39-4)18-28(27)30/h7-15,17-18,29,32H,16,19-20H2,1-4H3,(H,34,35).
What are the key properties of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]propanoic acid?
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]propanoic acid has a molecular weight of 576.67 g/mol, XLogP of 4.39, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]propanoic acid is sourced from PubChem (CID 44592766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).