About methyl 4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
methyl 4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate (PubChem CID 45272732) has the molecular formula C29H28N4O5
and a molecular weight of 512.57 g/mol. Its IUPAC name is methyl 4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate.
Molecular Properties
| Compound Name | methyl 4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate |
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| PubChem CID | 45272732 |
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| Molecular Formula | C29H28N4O5 |
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| Molecular Weight | 512.57 g/mol |
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| Exact Mass | 512.21 |
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| IUPAC Name | methyl 4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate |
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| SMILES | COCCCn1c(CN2C(=O)/C(=N/OCc3ccc(C(=O)OC)cc3)c3ccccc32)nc2ccccc21 |
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| InChI | InChI=1S/C29H28N4O5/c1-36-17-7-16-32-25-11-6-4-9-23(25)30-26(32)18-33-24-10-5-3-8-22(24)27(28(33)34)31-38-19-20-12-14-21(15-13-20)29(35)37-2/h3-6,8-15H,7,16-19H2,1-2H3/b31-27+ |
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| InChIKey | OLDZYBZKARUXNQ-TVKQRKNISA-N |
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| XLogP | 4.33 |
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| TPSA | 95.25 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.57 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate (CID 45272732) is methyl 4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate is COCCCn1c(CN2C(=O)/C(=N/OCc3ccc(C(=O)OC)cc3)c3ccccc32)nc2ccccc21.
What is the InChIKey of methyl 4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate?
The InChIKey is OLDZYBZKARUXNQ-TVKQRKNISA-N. The full InChI is InChI=1S/C29H28N4O5/c1-36-17-7-16-32-25-11-6-4-9-23(25)30-26(32)18-33-24-10-5-3-8-22(24)27(28(33)34)31-38-19-20-12-14-21(15-13-20)29(35)37-2/h3-6,8-15H,7,16-19H2,1-2H3/b31-27+.
What are the key properties of methyl 4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate?
methyl 4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate has a molecular weight of 512.57 g/mol, XLogP of 4.33, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate is sourced from PubChem (CID 45272732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).