871
2-(5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylphenyl)acetonitrile
Created: | 2017-01-10 |
Last modified: | 2021-03-13 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 44 |
Chiral Atom Count | 0 |
Bond Count | 46 |
Aromatic Bond Count | 12 |
Chemical Component Summary | |
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Name | 2-(5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylphenyl)acetonitrile |
Synonyms | [4-(1,3-dihydro-2H-isoindole-2-carbonyl)-5-hydroxy-2-(propan-2-yl)phenyl]acetonitrile |
Systematic Name (OpenEye OEToolkits) | 2-[4-(1,3-dihydroisoindol-2-ylcarbonyl)-5-oxidanyl-2-propan-2-yl-phenyl]ethanenitrile |
Formula | C20 H20 N2 O2 |
Molecular Weight | 320.385 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c13ccccc1CN(C(c2cc(C(C)C)c(CC#N)cc2O)=O)C3 |
SMILES | CACTVS | 3.385 | CC(C)c1cc(c(O)cc1CC#N)C(=O)N2Cc3ccccc3C2 |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)c1cc(c(cc1CC#N)O)C(=O)N2Cc3ccccc3C2 |
Canonical SMILES | CACTVS | 3.385 | CC(C)c1cc(c(O)cc1CC#N)C(=O)N2Cc3ccccc3C2 |
Canonical SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)c1cc(c(cc1CC#N)O)C(=O)N2Cc3ccccc3C2 |
InChI | InChI | 1.03 | InChI=1S/C20H20N2O2/c1-13(2)17-10-18(19(23)9-14(17)7-8-21)20(24)22-11-15-5-3-4-6-16(15)12-22/h3-6,9-10,13,23H,7,11-12H2,1-2H3 |
InChIKey | InChI | 1.03 | BZEHHGZKLNMDRW-UHFFFAOYSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 131955111 |