About 1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate
1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate (PubChem CID 166446080) has the molecular formula C35H34N2O5
and a molecular weight of 562.67 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate.
Molecular Properties
| Compound Name | 1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate |
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| PubChem CID | 166446080 |
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| Molecular Formula | C35H34N2O5 |
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| Molecular Weight | 562.67 g/mol |
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| Exact Mass | 562.25 |
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| IUPAC Name | 1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate |
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| SMILES | COC(=O)C1C(N=C(c2ccccc2)c2ccccc2)c2cc(OCc3ccccc3)ccc2N1C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C35H34N2O5/c1-35(2,3)42-34(39)37-29-21-20-27(41-23-24-14-8-5-9-15-24)22-28(29)31(32(37)33(38)40-4)36-30(25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-22,31-32H,23H2,1-4H3 |
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| InChIKey | WANVXTMCBJCGJH-UHFFFAOYSA-N |
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| XLogP | 7.14 |
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| TPSA | 77.43 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 562.67 |
| LogP ≤ 5 | 7.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate (CID 166446080) is 1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate is COC(=O)C1C(N=C(c2ccccc2)c2ccccc2)c2cc(OCc3ccccc3)ccc2N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate?
The InChIKey is WANVXTMCBJCGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O5/c1-35(2,3)42-34(39)37-29-21-20-27(41-23-24-14-8-5-9-15-24)22-28(29)31(32(37)33(38)40-4)36-30(25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-22,31-32H,23H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate has a molecular weight of 562.67 g/mol, XLogP of 7.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate is sourced from PubChem (CID 166446080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).