C120H142N8O27 — CID 160683607
2-amino-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid;tert-butyl 3-formyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-2-carboxylate;tert-butyl 1H-indole-2-carboxylate;tert-butyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-2-carboxylate;tert-butyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-[(Z)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)prop-1-enyl]indole-2-carboxylate;1H-indole-2-carboxylic acid (PubChem CID 160683607) has the molecular formula C120H142N8O27 and a molecular weight of 2128.48 g/mol. Its IUPAC name is 2-amino-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid;tert-butyl 3-formyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-2-carboxylate;tert-butyl 1H-indole-2-carboxylate;tert-butyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-2-carboxylate;tert-butyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-[(Z)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)prop-1-enyl]indole-2-carboxylate;1H-indole-2-carboxylic acid.
| Compound Name | 2-amino-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid;tert-butyl 3-formyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-2-carboxylate;tert-butyl 1H-indole-2-carboxylate;tert-butyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-2-carboxylate;tert-butyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-[(Z)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)prop-1-enyl]indole-2-carboxylate;1H-indole-2-carboxylic acid |
|---|---|
| PubChem CID | 160683607 |
| Molecular Formula | C120H142N8O27 |
| Molecular Weight | 2128.48 g/mol |
| Exact Mass | 2127.00 |
| IUPAC Name | 2-amino-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid;tert-butyl 3-formyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-2-carboxylate;tert-butyl 1H-indole-2-carboxylate;tert-butyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-2-carboxylate;tert-butyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-[(Z)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)prop-1-enyl]indole-2-carboxylate;1H-indole-2-carboxylic acid |
| SMILES | CC(C)(C)OC(=O)Cn1c(C(=O)OC(C)(C)C)c(/C=C(\NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)c2ccccc21.CC(C)(C)OC(=O)Cn1c(C(=O)OC(C)(C)C)c(C=O)c2ccccc21.CC(C)(C)OC(=O)Cn1c(C(=O)OC(C)(C)C)c(CC(N)C(=O)O)c2ccccc21.CC(C)(C)OC(=O)Cn1c(C(=O)OC(C)(C)C)cc2ccccc21.CC(C)(C)OC(=O)c1cc2ccccc2[nH]1.O=C(O)c1cc2ccccc2[nH]1 |
| InChI | InChI=1S/C37H40N2O8.C22H30N2O6.C20H25NO5.C19H25NO4.C13H15NO2.C9H7NO2/c1-36(2,3)46-31(40)22-39-30-20-14-13-19-27(30)28(32(39)34(42)47-37(4,5)6)21-29(33(41)44-23-25-15-9-7-10-16-25)38-35(43)45-24-26-17-11-8-12-18-26;1-21(2,3)29-17(25)12-24-16-10-8-7-9-13(16)14(11-15(23)19(26)27)18(24)20(28)30-22(4,5)6;1-19(2,3)25-16(23)11-21-15-10-8-7-9-13(15)14(12-22)17(21)18(24)26-20(4,5)6;1-18(2,3)23-16(21)12-20-14-10-8-7-9-13(14)11-15(20)17(22)24-19(4,5)6;1-13(2,3)16-12(15)11-8-9-6-4-5-7-10(9)14-11;11-9(12)8-5-6-3-1-2-4-7(6)10-8/h7-21H,22-24H2,1-6H3,(H,38,43);7-10,15H,11-12,23H2,1-6H3,(H,26,27);7-10,12H,11H2,1-6H3;7-11H,12H2,1-6H3;4-8,14H,1-3H3;1-5,10H,(H,11,12)/b29-21-;;;;; |
| InChIKey | ROLVQWPEPJDSKI-PKPMTYSPSA-N |
| XLogP | 22.52 |
| TPSA | 470.32 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 155 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2128.48 |
| LogP ≤ 5 | 22.52 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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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