C157H178N22O6S5 — CID 157455072
1-methyl-2-propan-2-ylindole-5-carbonitrile;1-methyl-2-propan-2-ylindole-6-carbonitrile;1-methyl-2-propan-2-ylindole-5-carboxamide;1-methyl-2-propan-2-ylindole-6-carboxamide;2-methyl-5-(5-propan-2-ylthiophen-2-yl)-1,3-oxazole;2-propan-2-yl-1H-indole-5-carbonitrile;2-propan-2-yl-1H-indole-5-carboxamide;2-propan-2-yl-1H-indole-6-carboxamide;6-propan-2-yl-1H-quinolin-2-one;4-(5-propan-2-ylthiophen-2-yl)-1H-pyrazole;5-(5-propan-2-ylthiophen-2-yl)pyridin-2-amine;3-(5-propan-2-ylthiophen-2-yl)pyridine;4-(5-propan-2-ylthiophen-2-yl)pyridine (PubChem CID 157455072) has the molecular formula C157H178N22O6S5 and a molecular weight of 2629.63 g/mol. Its IUPAC name is 1-methyl-2-propan-2-ylindole-5-carbonitrile;1-methyl-2-propan-2-ylindole-6-carbonitrile;1-methyl-2-propan-2-ylindole-5-carboxamide;1-methyl-2-propan-2-ylindole-6-carboxamide;2-methyl-5-(5-propan-2-ylthiophen-2-yl)-1,3-oxazole;2-propan-2-yl-1H-indole-5-carbonitrile;2-propan-2-yl-1H-indole-5-carboxamide;2-propan-2-yl-1H-indole-6-carboxamide;6-propan-2-yl-1H-quinolin-2-one;4-(5-propan-2-ylthiophen-2-yl)-1H-pyrazole;5-(5-propan-2-ylthiophen-2-yl)pyridin-2-amine;3-(5-propan-2-ylthiophen-2-yl)pyridine;4-(5-propan-2-ylthiophen-2-yl)pyridine.
| Compound Name | 1-methyl-2-propan-2-ylindole-5-carbonitrile;1-methyl-2-propan-2-ylindole-6-carbonitrile;1-methyl-2-propan-2-ylindole-5-carboxamide;1-methyl-2-propan-2-ylindole-6-carboxamide;2-methyl-5-(5-propan-2-ylthiophen-2-yl)-1,3-oxazole;2-propan-2-yl-1H-indole-5-carbonitrile;2-propan-2-yl-1H-indole-5-carboxamide;2-propan-2-yl-1H-indole-6-carboxamide;6-propan-2-yl-1H-quinolin-2-one;4-(5-propan-2-ylthiophen-2-yl)-1H-pyrazole;5-(5-propan-2-ylthiophen-2-yl)pyridin-2-amine;3-(5-propan-2-ylthiophen-2-yl)pyridine;4-(5-propan-2-ylthiophen-2-yl)pyridine |
|---|---|
| PubChem CID | 157455072 |
| Molecular Formula | C157H178N22O6S5 |
| Molecular Weight | 2629.63 g/mol |
| Exact Mass | 2627.29 |
| IUPAC Name | 1-methyl-2-propan-2-ylindole-5-carbonitrile;1-methyl-2-propan-2-ylindole-6-carbonitrile;1-methyl-2-propan-2-ylindole-5-carboxamide;1-methyl-2-propan-2-ylindole-6-carboxamide;2-methyl-5-(5-propan-2-ylthiophen-2-yl)-1,3-oxazole;2-propan-2-yl-1H-indole-5-carbonitrile;2-propan-2-yl-1H-indole-5-carboxamide;2-propan-2-yl-1H-indole-6-carboxamide;6-propan-2-yl-1H-quinolin-2-one;4-(5-propan-2-ylthiophen-2-yl)-1H-pyrazole;5-(5-propan-2-ylthiophen-2-yl)pyridin-2-amine;3-(5-propan-2-ylthiophen-2-yl)pyridine;4-(5-propan-2-ylthiophen-2-yl)pyridine |
| SMILES | CC(C)c1cc2cc(C#N)ccc2[nH]1.CC(C)c1cc2cc(C#N)ccc2n1C.CC(C)c1cc2cc(C(N)=O)ccc2[nH]1.CC(C)c1cc2cc(C(N)=O)ccc2n1C.CC(C)c1cc2ccc(C#N)cc2n1C.CC(C)c1cc2ccc(C(N)=O)cc2[nH]1.CC(C)c1cc2ccc(C(N)=O)cc2n1C.CC(C)c1ccc(-c2ccc(N)nc2)s1.CC(C)c1ccc(-c2cccnc2)s1.CC(C)c1ccc(-c2ccncc2)s1.CC(C)c1ccc(-c2cn[nH]c2)s1.CC(C)c1ccc2[nH]c(=O)ccc2c1.Cc1ncc(-c2ccc(C(C)C)s2)o1 |
| InChI | InChI=1S/2C13H16N2O.2C13H14N2.2C12H14N2O.C12H14N2S.C12H12N2.C12H13NO.2C12H13NS.C11H13NOS.C10H12N2S/c1-8(2)12-7-10-6-9(13(14)16)4-5-11(10)15(12)3;1-8(2)11-6-9-4-5-10(13(14)16)7-12(9)15(11)3;1-9(2)13-7-11-6-10(8-14)4-5-12(11)15(13)3;1-9(2)12-7-11-5-4-10(8-14)6-13(11)15(12)3;1-7(2)11-6-9-5-8(12(13)15)3-4-10(9)14-11;1-7(2)10-5-8-3-4-9(12(13)15)6-11(8)14-10;1-8(2)10-4-5-11(15-10)9-3-6-12(13)14-7-9;1-8(2)12-6-10-5-9(7-13)3-4-11(10)14-12;1-8(2)9-3-5-11-10(7-9)4-6-12(14)13-11;1-9(2)11-3-4-12(14-11)10-5-7-13-8-6-10;1-9(2)11-5-6-12(14-11)10-4-3-7-13-8-10;1-7(2)10-4-5-11(14-10)9-6-12-8(3)13-9;1-7(2)9-3-4-10(13-9)8-5-11-12-6-8/h2*4-8H,1-3H3,(H2,14,16);2*4-7,9H,1-3H3;2*3-7,14H,1-2H3,(H2,13,15);3-8H,1-2H3,(H2,13,14);3-6,8,14H,1-2H3;3-8H,1-2H3,(H,13,14);2*3-9H,1-2H3;4-7H,1-3H3;3-7H,1-2H3,(H,11,12) |
| InChIKey | BTGIMWPIHNMDRM-UHFFFAOYSA-N |
| XLogP | 40.22 |
| TPSA | 463.08 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 190 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2629.63 |
| LogP ≤ 5 | 40.22 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 24 |