A1L09
~{N}-[(2~{S})-1-[[4-[(dimethylamino)methyl]phenyl]methylamino]-1-oxidanylidene-hexan-2-yl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide
| Created: | 2024-04-24 |
| Last modified: | 2025-01-22 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 75 |
| Chiral Atom Count | 1 |
| Bond Count | 77 |
| Aromatic Bond Count | 11 |
Chemical Component Summary | |
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| Name | ~{N}-[(2~{S})-1-[[4-[(dimethylamino)methyl]phenyl]methylamino]-1-oxidanylidene-hexan-2-yl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide |
| Systematic Name (OpenEye OEToolkits) | ~{N}-[(2~{S})-1-[[4-[(dimethylamino)methyl]phenyl]methylamino]-1-oxidanylidene-hexan-2-yl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide |
| Formula | C28 H40 N4 O3 |
| Molecular Weight | 480.642 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | CCCC[CH](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)C(=O)NCc3ccc(CN(C)C)cc3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCC(C(=O)NCc1ccc(cc1)CN(C)C)NC(=O)c2c(c3c([nH]2)CC(CC3=O)(C)C)C |
| Canonical SMILES | CACTVS | 3.385 | CCCC[C@H](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)C(=O)NCc3ccc(CN(C)C)cc3 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CCCC[C@@H](C(=O)NCc1ccc(cc1)CN(C)C)NC(=O)c2c(c3c([nH]2)CC(CC3=O)(C)C)C |
| InChI | InChI | 1.06 | InChI=1S/C28H40N4O3/c1-7-8-9-21(26(34)29-16-19-10-12-20(13-11-19)17-32(5)6)31-27(35)25-18(2)24-22(30-25)14-28(3,4)15-23(24)33/h10-13,21,30H,7-9,14-17H2,1-6H3,(H,29,34)(H,31,35)/t21-/m0/s1 |
| InChIKey | InChI | 1.06 | FJJHERPTGMLTTQ-NRFANRHFSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 168119263 |
