C112H112N8O23 — CID 163917562
(2S)-2-amino-3-(6-hydroxy-1H-indol-3-yl)propanoic acid;tert-butyl 3-formyl-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole-3-carbaldehyde (PubChem CID 163917562) has the molecular formula C112H112N8O23 and a molecular weight of 1938.16 g/mol. Its IUPAC name is (2S)-2-amino-3-(6-hydroxy-1H-indol-3-yl)propanoic acid;tert-butyl 3-formyl-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole-3-carbaldehyde.
| Compound Name | (2S)-2-amino-3-(6-hydroxy-1H-indol-3-yl)propanoic acid;tert-butyl 3-formyl-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole-3-carbaldehyde |
|---|---|
| PubChem CID | 163917562 |
| Molecular Formula | C112H112N8O23 |
| Molecular Weight | 1938.16 g/mol |
| Exact Mass | 1936.78 |
| IUPAC Name | (2S)-2-amino-3-(6-hydroxy-1H-indol-3-yl)propanoic acid;tert-butyl 3-formyl-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole-3-carbaldehyde |
| SMILES | CC(C)(C)OC(=O)n1cc(C=O)c2ccc(OCc3ccccc3)cc21.COC(=O)/C(=C/c1cn(C(=O)OC(C)(C)C)c2cc(OCc3ccccc3)ccc12)NC(=O)OCc1ccccc1.COC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2cc(OCc3ccccc3)ccc12)NC(=O)OCc1ccccc1.N[C@@H](Cc1c[nH]c2cc(O)ccc12)C(=O)O.O=Cc1c[nH]c2cc(OCc3ccccc3)ccc12 |
| InChI | InChI=1S/C32H34N2O7.C32H32N2O7.C21H21NO4.C16H13NO2.C11H12N2O3/c2*1-32(2,3)41-31(37)34-19-24(26-16-15-25(18-28(26)34)39-20-22-11-7-5-8-12-22)17-27(29(35)38-4)33-30(36)40-21-23-13-9-6-10-14-23;1-21(2,3)26-20(24)22-12-16(13-23)18-10-9-17(11-19(18)22)25-14-15-7-5-4-6-8-15;18-10-13-9-17-16-8-14(6-7-15(13)16)19-11-12-4-2-1-3-5-12;12-9(11(15)16)3-6-5-13-10-4-7(14)1-2-8(6)10/h5-16,18-19,27H,17,20-21H2,1-4H3,(H,33,36);5-19H,20-21H2,1-4H3,(H,33,36);4-13H,14H2,1-3H3;1-10,17H,11H2;1-2,4-5,9,13-14H,3,12H2,(H,15,16)/b;27-17-;;;/t27-;;;;9-/m0...0/s1 |
| InChIKey | QXOUVUQOOTYDAO-MYLXXLOJSA-N |
| XLogP | 21.66 |
| TPSA | 409.14 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 143 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1938.16 |
| LogP ≤ 5 | 21.66 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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