AKU
(1S)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
| Created: | 2018-11-08 |
| Last modified: | 2019-10-23 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 51 |
| Chiral Atom Count | 1 |
| Bond Count | 54 |
| Aromatic Bond Count | 16 |
Chemical Component Summary | |
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| Name | (1S)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde |
| Systematic Name (OpenEye OEToolkits) | (1~{S})-1-[2-(1~{H}-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinoline-2-carbaldehyde |
| Formula | C22 H24 N2 O3 |
| Molecular Weight | 364.438 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2c1C(N(CCc1cc(c2OC)OC)C=O)CCc3cnc4c3cccc4 |
| SMILES | CACTVS | 3.385 | COc1cc2CCN(C=O)[CH](CCc3c[nH]c4ccccc34)c2cc1OC |
| SMILES | OpenEye OEToolkits | 2.0.6 | COc1cc2c(cc1OC)C(N(CC2)C=O)CCc3c[nH]c4c3cccc4 |
| Canonical SMILES | CACTVS | 3.385 | COc1cc2CCN(C=O)[C@@H](CCc3c[nH]c4ccccc34)c2cc1OC |
| Canonical SMILES | OpenEye OEToolkits | 2.0.6 | COc1cc2c(cc1OC)[C@@H](N(CC2)C=O)CCc3c[nH]c4c3cccc4 |
| InChI | InChI | 1.03 | InChI=1S/C22H24N2O3/c1-26-21-11-15-9-10-24(14-25)20(18(15)12-22(21)27-2)8-7-16-13-23-19-6-4-3-5-17(16)19/h3-6,11-14,20,23H,7-10H2,1-2H3/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | PIORUUQSJASDET-FQEVSTJZSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 139267731 |
