About methyl (4E)-4-acetyloxyimino-5-[6-(2,3-dihydro-1H-indene-2-carbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate
methyl (4E)-4-acetyloxyimino-5-[6-(2,3-dihydro-1H-indene-2-carbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate (PubChem CID 159135539) has the molecular formula C32H30N2O6
and a molecular weight of 538.60 g/mol. Its IUPAC name is methyl (4E)-4-acetyloxyimino-5-[6-(2,3-dihydro-1H-indene-2-carbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate.
Molecular Properties
| Compound Name | methyl (4E)-4-acetyloxyimino-5-[6-(2,3-dihydro-1H-indene-2-carbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate |
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| PubChem CID | 159135539 |
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| Molecular Formula | C32H30N2O6 |
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| Molecular Weight | 538.60 g/mol |
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| Exact Mass | 538.21 |
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| IUPAC Name | methyl (4E)-4-acetyloxyimino-5-[6-(2,3-dihydro-1H-indene-2-carbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate |
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| SMILES | CCn1c2ccc(C(=O)/C(CCC(=O)OC)=N/OC(C)=O)cc2c2cc(C(=O)C3Cc4ccccc4C3)ccc21 |
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| InChI | InChI=1S/C32H30N2O6/c1-4-34-28-12-9-22(31(37)24-15-20-7-5-6-8-21(20)16-24)17-25(28)26-18-23(10-13-29(26)34)32(38)27(33-40-19(2)35)11-14-30(36)39-3/h5-10,12-13,17-18,24H,4,11,14-16H2,1-3H3/b33-27+ |
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| InChIKey | WXROOQFTZBXLKY-MUGXBBEHSA-N |
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| XLogP | 5.47 |
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| TPSA | 104.03 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 538.60 |
| LogP ≤ 5 | 5.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 (4E)-4-acetyloxyimino-5-[6-(2,3-dihydro-1H-indene-2-carbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate?
The IUPAC name of methyl (4E)-4-acetyloxyimino-5-[6-(2,3-dihydro-1H-indene-2-carbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate (CID 159135539) is methyl (4E)-4-acetyloxyimino-5-[6-(2,3-dihydro-1H-indene-2-carbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate.
What is the SMILES notation for methyl (4E)-4-acetyloxyimino-5-[6-(2,3-dihydro-1H-indene-2-carbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate?
The canonical SMILES for methyl (4E)-4-acetyloxyimino-5-[6-(2,3-dihydro-1H-indene-2-carbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate is CCn1c2ccc(C(=O)/C(CCC(=O)OC)=N/OC(C)=O)cc2c2cc(C(=O)C3Cc4ccccc4C3)ccc21.
What is the InChIKey of methyl (4E)-4-acetyloxyimino-5-[6-(2,3-dihydro-1H-indene-2-carbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate?
The InChIKey is WXROOQFTZBXLKY-MUGXBBEHSA-N. The full InChI is InChI=1S/C32H30N2O6/c1-4-34-28-12-9-22(31(37)24-15-20-7-5-6-8-21(20)16-24)17-25(28)26-18-23(10-13-29(26)34)32(38)27(33-40-19(2)35)11-14-30(36)39-3/h5-10,12-13,17-18,24H,4,11,14-16H2,1-3H3/b33-27+.
What are the key properties of methyl (4E)-4-acetyloxyimino-5-[6-(2,3-dihydro-1H-indene-2-carbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate?
methyl (4E)-4-acetyloxyimino-5-[6-(2,3-dihydro-1H-indene-2-carbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate has a molecular weight of 538.60 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-4-acetyloxyimino-5-[6-(2,3-dihydro-1H-indene-2-carbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate is sourced from PubChem (CID 159135539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).