About 3-(5-hydroxy-1H-indol-3-yl)-2-[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid
3-(5-hydroxy-1H-indol-3-yl)-2-[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid (PubChem CID 4836209) has the molecular formula C28H24N2O7
and a molecular weight of 500.51 g/mol. Its IUPAC name is 3-(5-hydroxy-1H-indol-3-yl)-2-[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid.
Molecular Properties
| Compound Name | 3-(5-hydroxy-1H-indol-3-yl)-2-[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid |
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| PubChem CID | 4836209 |
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| Molecular Formula | C28H24N2O7 |
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| Molecular Weight | 500.51 g/mol |
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| Exact Mass | 500.16 |
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| IUPAC Name | 3-(5-hydroxy-1H-indol-3-yl)-2-[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid |
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| SMILES | Cc1c(OC(C)C(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)ccc2c1oc(=O)c1ccccc12 |
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| InChI | InChI=1S/C28H24N2O7/c1-14-24(10-8-19-18-5-3-4-6-20(18)28(35)37-25(14)19)36-15(2)26(32)30-23(27(33)34)11-16-13-29-22-9-7-17(31)12-21(16)22/h3-10,12-13,15,23,29,31H,11H2,1-2H3,(H,30,32)(H,33,34) |
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| InChIKey | NAZMVBQYJSVGOX-UHFFFAOYSA-N |
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| XLogP | 4.02 |
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| TPSA | 141.86 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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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 | 500.51 |
| LogP ≤ 5 | 4.02 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(5-hydroxy-1H-indol-3-yl)-2-[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid?
The IUPAC name of 3-(5-hydroxy-1H-indol-3-yl)-2-[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid (CID 4836209) is 3-(5-hydroxy-1H-indol-3-yl)-2-[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid.
What is the SMILES notation for 3-(5-hydroxy-1H-indol-3-yl)-2-[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid?
The canonical SMILES for 3-(5-hydroxy-1H-indol-3-yl)-2-[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid is Cc1c(OC(C)C(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)ccc2c1oc(=O)c1ccccc12.
What is the InChIKey of 3-(5-hydroxy-1H-indol-3-yl)-2-[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid?
The InChIKey is NAZMVBQYJSVGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O7/c1-14-24(10-8-19-18-5-3-4-6-20(18)28(35)37-25(14)19)36-15(2)26(32)30-23(27(33)34)11-16-13-29-22-9-7-17(31)12-21(16)22/h3-10,12-13,15,23,29,31H,11H2,1-2H3,(H,30,32)(H,33,34).
What are the key properties of 3-(5-hydroxy-1H-indol-3-yl)-2-[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid?
3-(5-hydroxy-1H-indol-3-yl)-2-[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid has a molecular weight of 500.51 g/mol, XLogP of 4.02, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxy-1H-indol-3-yl)-2-[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid is sourced from PubChem (CID 4836209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).