About dimethyl (2R)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]butanedioate
dimethyl (2R)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]butanedioate (PubChem CID 52940859) has the molecular formula C29H26N4O7
and a molecular weight of 542.55 g/mol. Its IUPAC name is dimethyl (2R)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]butanedioate.
Molecular Properties
| Compound Name | dimethyl (2R)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]butanedioate |
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| PubChem CID | 52940859 |
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| Molecular Formula | C29H26N4O7 |
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| Molecular Weight | 542.55 g/mol |
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| Exact Mass | 542.18 |
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| IUPAC Name | dimethyl (2R)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]butanedioate |
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| SMILES | COC(=O)C[C@@H](NC(=O)Cn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)N(C)C2=O)c2ccccc21)C(=O)OC |
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| InChI | InChI=1S/C29H26N4O7/c1-32-27(36)25(18-13-30-20-10-6-4-8-16(18)20)26(28(32)37)19-14-33(22-11-7-5-9-17(19)22)15-23(34)31-21(29(38)40-3)12-24(35)39-2/h4-11,13-14,21,30H,12,15H2,1-3H3,(H,31,34)/t21-/m1/s1 |
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| InChIKey | PUACTYPOZQOYML-OAQYLSRUSA-N |
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| XLogP | 2.25 |
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| TPSA | 139.80 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 542.55 |
| LogP ≤ 5 | 2.25 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of dimethyl (2R)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]butanedioate?
The IUPAC name of dimethyl (2R)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]butanedioate (CID 52940859) is dimethyl (2R)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]butanedioate.
What is the SMILES notation for dimethyl (2R)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]butanedioate?
The canonical SMILES for dimethyl (2R)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]butanedioate is COC(=O)C[C@@H](NC(=O)Cn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)N(C)C2=O)c2ccccc21)C(=O)OC.
What is the InChIKey of dimethyl (2R)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]butanedioate?
The InChIKey is PUACTYPOZQOYML-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H26N4O7/c1-32-27(36)25(18-13-30-20-10-6-4-8-16(18)20)26(28(32)37)19-14-33(22-11-7-5-9-17(19)22)15-23(34)31-21(29(38)40-3)12-24(35)39-2/h4-11,13-14,21,30H,12,15H2,1-3H3,(H,31,34)/t21-/m1/s1.
What are the key properties of dimethyl (2R)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]butanedioate?
dimethyl (2R)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]butanedioate has a molecular weight of 542.55 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]butanedioate is sourced from PubChem (CID 52940859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).