C115H121N17O13S — CID 157123175
1-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-3-propylurea;1-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]-3-ethylurea;N-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]-1-phenylmethanesulfonamide;ethyl N-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]carbamate;propyl N-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]carbamate (PubChem CID 157123175) has the molecular formula C115H121N17O13S and a molecular weight of 1981.41 g/mol. Its IUPAC name is 1-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-3-propylurea;1-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]-3-ethylurea;N-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]-1-phenylmethanesulfonamide;ethyl N-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]carbamate;propyl N-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]carbamate.
| Compound Name | 1-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-3-propylurea;1-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]-3-ethylurea;N-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]-1-phenylmethanesulfonamide;ethyl N-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]carbamate;propyl N-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]carbamate |
|---|---|
| PubChem CID | 157123175 |
| Molecular Formula | C115H121N17O13S |
| Molecular Weight | 1981.41 g/mol |
| Exact Mass | 1979.91 |
| IUPAC Name | 1-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-3-propylurea;1-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]-3-ethylurea;N-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]-1-phenylmethanesulfonamide;ethyl N-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]carbamate;propyl N-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]carbamate |
| SMILES | CCCNC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC)cc3n2CC)cc1.CCCOC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC)cc3n2CCC)cc1.CCCn1c(-c2ccc(NC(=O)NCC)cc2)c(C#N)c2ccc(OC)cc21.CCCn1c(-c2ccc(NC(=O)OCC)cc2)c(C#N)c2ccc(OC)cc21.CCCn1c(-c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)c(C#N)c2ccc(OC)cc21 |
| InChI | InChI=1S/C26H25N3O3S.C23H25N3O3.2C22H24N4O2.C22H23N3O3/c1-3-15-29-25-16-22(32-2)13-14-23(25)24(17-27)26(29)20-9-11-21(12-10-20)28-33(30,31)18-19-7-5-4-6-8-19;1-4-12-26-21-14-18(28-3)10-11-19(21)20(15-24)22(26)16-6-8-17(9-7-16)25-23(27)29-13-5-2;1-4-12-24-22(27)25-16-8-6-15(7-9-16)21-19(14-23)18-11-10-17(28-3)13-20(18)26(21)5-2;1-4-12-26-20-13-17(28-3)10-11-18(20)19(14-23)21(26)15-6-8-16(9-7-15)25-22(27)24-5-2;1-4-12-25-20-13-17(27-3)10-11-18(20)19(14-23)21(25)15-6-8-16(9-7-15)24-22(26)28-5-2/h4-14,16,28H,3,15,18H2,1-2H3;6-11,14H,4-5,12-13H2,1-3H3,(H,25,27);2*6-11,13H,4-5,12H2,1-3H3,(H2,24,25,27);6-11,13H,4-5,12H2,1-3H3,(H,24,26) |
| InChIKey | AIFGDJOCASALTL-UHFFFAOYSA-N |
| XLogP | 25.74 |
| TPSA | 394.84 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 146 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1981.41 |
| LogP ≤ 5 | 25.74 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 23 |