About ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate
ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate (PubChem CID 70062507) has the molecular formula C30H31N5O4
and a molecular weight of 525.61 g/mol. Its IUPAC name is ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate.
Molecular Properties
| Compound Name | ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate |
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| PubChem CID | 70062507 |
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| Molecular Formula | C30H31N5O4 |
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| Molecular Weight | 525.61 g/mol |
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| Exact Mass | 525.24 |
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| IUPAC Name | ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate |
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| SMILES | [H]/N=C(\N)c1ccc(CCC(=O)c2c(C)[nH]c3cc(N(CCC(=O)OCC)C(=O)c4cccnc4)ccc23)cc1 |
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| InChI | InChI=1S/C30H31N5O4/c1-3-39-27(37)14-16-35(30(38)22-5-4-15-33-18-22)23-11-12-24-25(17-23)34-19(2)28(24)26(36)13-8-20-6-9-21(10-7-20)29(31)32/h4-7,9-12,15,17-18,34H,3,8,13-14,16H2,1-2H3,(H3,31,32) |
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| InChIKey | IYIGGHPOPZZPRS-UHFFFAOYSA-N |
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| XLogP | 4.57 |
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| TPSA | 142.23 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 525.61 |
| LogP ≤ 5 | 4.57 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate?
The IUPAC name of ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate (CID 70062507) is ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate?
The canonical SMILES for ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate is [H]/N=C(\N)c1ccc(CCC(=O)c2c(C)[nH]c3cc(N(CCC(=O)OCC)C(=O)c4cccnc4)ccc23)cc1.
What is the InChIKey of ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate?
The InChIKey is IYIGGHPOPZZPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-3-39-27(37)14-16-35(30(38)22-5-4-15-33-18-22)23-11-12-24-25(17-23)34-19(2)28(24)26(36)13-8-20-6-9-21(10-7-20)29(31)32/h4-7,9-12,15,17-18,34H,3,8,13-14,16H2,1-2H3,(H3,31,32).
What are the key properties of ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate?
ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate has a molecular weight of 525.61 g/mol, XLogP of 4.57, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate is sourced from PubChem (CID 70062507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).