C110H94N14O12 — CID 159854802
5-[2-(6-aminopyrazin-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3,3-dimethyl-2-oxo-1H-indol-6-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-indol-4-yl]benzonitrile (PubChem CID 159854802) has the molecular formula C110H94N14O12 and a molecular weight of 1804.05 g/mol. Its IUPAC name is 5-[2-(6-aminopyrazin-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3,3-dimethyl-2-oxo-1H-indol-6-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-indol-4-yl]benzonitrile.
| Compound Name | 5-[2-(6-aminopyrazin-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3,3-dimethyl-2-oxo-1H-indol-6-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-indol-4-yl]benzonitrile |
|---|---|
| PubChem CID | 159854802 |
| Molecular Formula | C110H94N14O12 |
| Molecular Weight | 1804.05 g/mol |
| Exact Mass | 1802.72 |
| IUPAC Name | 5-[2-(6-aminopyrazin-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3,3-dimethyl-2-oxo-1H-indol-6-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-indol-4-yl]benzonitrile |
| SMILES | CC1(C)C(=O)Nc2cc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)cccc4[nH]3)ccc21.N#Cc1cc(-c2cccc3[nH]c(-c4ccc5c(c4)C(=O)NC5)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc5c(c4)OCC(=O)N5)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(-c4cncc(N)n4)cc23)ccc1OC1CCOCC1 |
| InChI | InChI=1S/C30H27N3O3.C28H23N3O4.C28H23N3O3.C24H21N5O2/c1-30(2)24-8-6-19(15-27(24)33-29(30)34)26-16-23-22(4-3-5-25(23)32-26)18-7-9-28(20(14-18)17-31)36-21-10-12-35-13-11-21;29-15-19-12-17(5-7-26(19)35-20-8-10-33-11-9-20)21-2-1-3-23-22(21)14-25(30-23)18-4-6-24-27(13-18)34-16-28(32)31-24;29-15-20-12-17(6-7-27(20)34-21-8-10-33-11-9-21)22-2-1-3-25-24(22)14-26(31-25)18-4-5-19-16-30-28(32)23(19)13-18;25-12-16-10-15(4-5-23(16)31-17-6-8-30-9-7-17)18-2-1-3-20-19(18)11-21(28-20)22-13-27-14-24(26)29-22/h3-9,14-16,21,32H,10-13H2,1-2H3,(H,33,34);1-7,12-14,20,30H,8-11,16H2,(H,31,32);1-7,12-14,21,31H,8-11,16H2,(H,30,32);1-5,10-11,13-14,17,28H,6-9H2,(H2,26,29) |
| InChIKey | NQJSAFQLSIJTPN-UHFFFAOYSA-N |
| XLogP | 20.90 |
| TPSA | 380.49 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 136 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1804.05 |
| LogP ≤ 5 | 20.90 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 19 |