C171H211N13O6 — CID 158296089
5-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-1H-indazole;5-tert-butyl-3H-indene-1,2-dione;7-tert-butyl-3H-indene-1,2-dione;1-tert-butylindole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;3-tert-butyl-6-methyl-1,2-benzoxazole;3-tert-butyl-1-methylindole;3-tert-butyl-2-methyl-1H-indole (PubChem CID 158296089) has the molecular formula C171H211N13O6 and a molecular weight of 2544.65 g/mol. Its IUPAC name is 5-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-1H-indazole;5-tert-butyl-3H-indene-1,2-dione;7-tert-butyl-3H-indene-1,2-dione;1-tert-butylindole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;3-tert-butyl-6-methyl-1,2-benzoxazole;3-tert-butyl-1-methylindole;3-tert-butyl-2-methyl-1H-indole.
| Compound Name | 5-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-1H-indazole;5-tert-butyl-3H-indene-1,2-dione;7-tert-butyl-3H-indene-1,2-dione;1-tert-butylindole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;3-tert-butyl-6-methyl-1,2-benzoxazole;3-tert-butyl-1-methylindole;3-tert-butyl-2-methyl-1H-indole |
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| PubChem CID | 158296089 |
| Molecular Formula | C171H211N13O6 |
| Molecular Weight | 2544.65 g/mol |
| Exact Mass | 2542.66 |
| IUPAC Name | 5-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-1H-indazole;5-tert-butyl-3H-indene-1,2-dione;7-tert-butyl-3H-indene-1,2-dione;1-tert-butylindole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;3-tert-butyl-6-methyl-1,2-benzoxazole;3-tert-butyl-1-methylindole;3-tert-butyl-2-methyl-1H-indole |
| SMILES | CC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1cc2ccccc2[nH]1.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2c(c1)CC(=O)C2=O.CC(C)(C)c1ccc2c(c1)CC(=O)N2.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1cccc2[nH]ccc12.CC(C)(C)c1cccc2c1C(=O)C(=O)C2.CC(C)(C)c1cccc2cc[nH]c12.CC(C)(C)n1ccc2ccccc21.Cc1[nH]c2ccccc2c1C(C)(C)C.Cc1ccc2c(C(C)(C)C)noc2c1.Cn1cc(C(C)(C)C)c2ccccc21 |
| InChI | InChI=1S/2C13H17N.2C13H14O2.2C12H15NO.7C12H15N.C11H14N2/c1-13(2,3)11-9-14(4)12-8-6-5-7-10(11)12;1-9-12(13(2,3)4)10-7-5-6-8-11(10)14-9;1-13(2,3)9-4-5-10-8(6-9)7-11(14)12(10)15;1-13(2,3)9-6-4-5-8-7-10(14)12(15)11(8)9;1-8-5-6-9-10(7-8)14-13-11(9)12(2,3)4;1-12(2,3)9-4-5-10-8(6-9)7-11(14)13-10;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-12(2,3)10-5-4-6-11-9(10)7-8-13-11;1-12(2,3)10-6-4-5-9-7-8-13-11(9)10;1-12(2,3)13-9-8-10-6-4-5-7-11(10)13;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10/h5-9H,1-4H3;5-8,14H,1-4H3;2*4-6H,7H2,1-3H3;5-7H,1-4H3;4-6H,7H2,1-3H3,(H,13,14);4*4-8,13H,1-3H3;4-9H,1-3H3;2*4-8,13H,1-3H3;4-7H,1-3H3,(H,12,13) |
| InChIKey | GLXQPPUNNYAAGD-UHFFFAOYSA-N |
| XLogP | 44.80 |
| TPSA | 272.48 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | |
| Heavy Atoms | 190 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2544.65 |
| LogP ≤ 5 | 44.80 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 10 |
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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