C110H138N12O18Si3 — CID 158077905
tert-butyl 2-[5-amino-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-methylindole-1-carboxylate;tert-butyl 5-methylindole-1-carboxylate;tert-butyl 5-methyl-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;tert-butyl 5-methyl-2-[5-nitro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;1H-inden-5-ol (PubChem CID 158077905) has the molecular formula C110H138N12O18Si3 and a molecular weight of 2000.64 g/mol. Its IUPAC name is tert-butyl 2-[5-amino-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-methylindole-1-carboxylate;tert-butyl 5-methylindole-1-carboxylate;tert-butyl 5-methyl-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;tert-butyl 5-methyl-2-[5-nitro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;1H-inden-5-ol.
| Compound Name | tert-butyl 2-[5-amino-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-methylindole-1-carboxylate;tert-butyl 5-methylindole-1-carboxylate;tert-butyl 5-methyl-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;tert-butyl 5-methyl-2-[5-nitro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;1H-inden-5-ol |
|---|---|
| PubChem CID | 158077905 |
| Molecular Formula | C110H138N12O18Si3 |
| Molecular Weight | 2000.64 g/mol |
| Exact Mass | 1998.96 |
| IUPAC Name | tert-butyl 2-[5-amino-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-methylindole-1-carboxylate;tert-butyl 5-methylindole-1-carboxylate;tert-butyl 5-methyl-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;tert-butyl 5-methyl-2-[5-nitro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;1H-inden-5-ol |
| SMILES | Cc1ccc(Cn2cc(C(=O)Nc3cc(-c4cc5cc(C)ccc5n4C(=O)OC(C)(C)C)c(=O)n(COCC[Si](C)(C)C)c3)cn2)cc1.Cc1ccc2c(c1)cc(-c1cc(N)cn(COCC[Si](C)(C)C)c1=O)n2C(=O)OC(C)(C)C.Cc1ccc2c(c1)cc(-c1cc([N+](=O)[O-])cn(COCC[Si](C)(C)C)c1=O)n2C(=O)OC(C)(C)C.Cc1ccc2c(ccn2C(=O)OC(C)(C)C)c1.Oc1ccc2c(c1)C=CC2 |
| InChI | InChI=1S/C37H45N5O5Si.C25H33N3O6Si.C25H35N3O4Si.C14H17NO2.C9H8O/c1-25-9-12-27(13-10-25)21-41-22-29(20-38-41)34(43)39-30-19-31(35(44)40(23-30)24-46-15-16-48(6,7)8)33-18-28-17-26(2)11-14-32(28)42(33)36(45)47-37(3,4)5;1-17-8-9-21-18(12-17)13-22(27(21)24(30)34-25(2,3)4)20-14-19(28(31)32)15-26(23(20)29)16-33-10-11-35(5,6)7;1-17-8-9-21-18(12-17)13-22(28(21)24(30)32-25(2,3)4)20-14-19(26)15-27(23(20)29)16-31-10-11-33(5,6)7;1-10-5-6-12-11(9-10)7-8-15(12)13(16)17-14(2,3)4;10-9-5-4-7-2-1-3-8(7)6-9/h9-14,17-20,22-23H,15-16,21,24H2,1-8H3,(H,39,43);8-9,12-15H,10-11,16H2,1-7H3;8-9,12-15H,10-11,16,26H2,1-7H3;5-9H,1-4H3;1,3-6,10H,2H2 |
| InChIKey | FMPBZMYXLBPVGC-UHFFFAOYSA-N |
| XLogP | 24.61 |
| TPSA | 354.92 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 143 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2000.64 |
| LogP ≤ 5 | 24.61 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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