About methyl 4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxylate
methyl 4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxylate (PubChem CID 10530006) has the molecular formula C29H23N5O5
and a molecular weight of 521.53 g/mol. Its IUPAC name is methyl 4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxylate.
Molecular Properties
| Compound Name | methyl 4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxylate |
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| PubChem CID | 10530006 |
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| Molecular Formula | C29H23N5O5 |
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| Molecular Weight | 521.53 g/mol |
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| Exact Mass | 521.17 |
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| IUPAC Name | methyl 4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxylate |
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| SMILES | COC(=O)c1cc(NC(=O)Cn2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc32)cn1C |
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| InChI | InChI=1S/C29H23N5O5/c1-33-13-16(11-23(33)29(38)39-2)31-24(35)15-34-14-20(18-8-4-6-10-22(18)34)26-25(27(36)32-28(26)37)19-12-30-21-9-5-3-7-17(19)21/h3-14,30H,15H2,1-2H3,(H,31,35)(H,32,36,37) |
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| InChIKey | IUUWQNDMLPGXNH-UHFFFAOYSA-N |
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| XLogP | 3.45 |
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| TPSA | 127.22 Ų |
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| H-Bond Donors | 3 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.53 |
| LogP ≤ 5 | 3.45 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxylate (CID 10530006) is methyl 4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(NC(=O)Cn2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc32)cn1C.
What is the InChIKey of methyl 4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxylate?
The InChIKey is IUUWQNDMLPGXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O5/c1-33-13-16(11-23(33)29(38)39-2)31-24(35)15-34-14-20(18-8-4-6-10-22(18)34)26-25(27(36)32-28(26)37)19-12-30-21-9-5-3-7-17(19)21/h3-14,30H,15H2,1-2H3,(H,31,35)(H,32,36,37).
What are the key properties of methyl 4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxylate?
methyl 4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxylate has a molecular weight of 521.53 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 10530006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).