About 1-N'-(4-methoxyphenyl)-1-N'-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]cyclopropane-1,1-dicarboxamide
1-N'-(4-methoxyphenyl)-1-N'-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]cyclopropane-1,1-dicarboxamide (PubChem CID 140665483) has the molecular formula C25H22N4O4
and a molecular weight of 442.48 g/mol. Its IUPAC name is 1-N'-(4-methoxyphenyl)-1-N'-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]cyclopropane-1,1-dicarboxamide.
Molecular Properties
| Compound Name | 1-N'-(4-methoxyphenyl)-1-N'-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]cyclopropane-1,1-dicarboxamide |
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| PubChem CID | 140665483 |
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| Molecular Formula | C25H22N4O4 |
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| Molecular Weight | 442.48 g/mol |
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| Exact Mass | 442.16 |
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| IUPAC Name | 1-N'-(4-methoxyphenyl)-1-N'-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]cyclopropane-1,1-dicarboxamide |
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| SMILES | COc1ccc(N(C(=O)C2(C(N)=O)CC2)c2ccc3c(c2)NC(=O)C3=Cc2ccc[nH]2)cc1 |
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| InChI | InChI=1S/C25H22N4O4/c1-33-18-7-4-16(5-8-18)29(24(32)25(10-11-25)23(26)31)17-6-9-19-20(13-15-3-2-12-27-15)22(30)28-21(19)14-17/h2-9,12-14,27H,10-11H2,1H3,(H2,26,31)(H,28,30) |
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| InChIKey | RTQQMVOJAGXXNN-UHFFFAOYSA-N |
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| XLogP | 3.45 |
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| TPSA | 117.52 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 442.48 |
| LogP ≤ 5 | 3.45 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-N'-(4-methoxyphenyl)-1-N'-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(4-methoxyphenyl)-1-N'-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]cyclopropane-1,1-dicarboxamide (CID 140665483) is 1-N'-(4-methoxyphenyl)-1-N'-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(4-methoxyphenyl)-1-N'-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(4-methoxyphenyl)-1-N'-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]cyclopropane-1,1-dicarboxamide is COc1ccc(N(C(=O)C2(C(N)=O)CC2)c2ccc3c(c2)NC(=O)C3=Cc2ccc[nH]2)cc1.
What is the InChIKey of 1-N'-(4-methoxyphenyl)-1-N'-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]cyclopropane-1,1-dicarboxamide?
The InChIKey is RTQQMVOJAGXXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-33-18-7-4-16(5-8-18)29(24(32)25(10-11-25)23(26)31)17-6-9-19-20(13-15-3-2-12-27-15)22(30)28-21(19)14-17/h2-9,12-14,27H,10-11H2,1H3,(H2,26,31)(H,28,30).
What are the key properties of 1-N'-(4-methoxyphenyl)-1-N'-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]cyclopropane-1,1-dicarboxamide?
1-N'-(4-methoxyphenyl)-1-N'-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]cyclopropane-1,1-dicarboxamide has a molecular weight of 442.48 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(4-methoxyphenyl)-1-N'-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 140665483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).