C298H331F5N44O33 — CID 159202023
1-[4-(1-butyl-3-cyano-6-ethoxyindol-2-yl)phenyl]-3-propylurea;1-butyl-3-[3-[3-cyano-1-ethyl-6-(3-morpholin-4-ylpropoxy)indol-2-yl]phenyl]urea;1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]-3-prop-2-enylurea;1-[4-[3-cyano-6-ethoxy-1-(2-methylpropyl)indol-2-yl]phenyl]-3-ethylurea;1-[4-[3-cyano-6-ethoxy-1-(2-methylpropyl)indol-2-yl]phenyl]-3-propylurea;ethyl N-[4-(3-cyano-6-ethoxy-1-propan-2-ylindol-2-yl)phenyl]carbamate;ethyl N-[4-(3-cyano-6-ethoxy-1-propylindol-2-yl)phenyl]carbamate;1-ethyl-6-(3-morpholin-4-ylpropoxy)-2-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]indole-3-carbonitrile;1-ethyl-6-(3-morpholin-4-ylpropoxy)-2-[3-(2-oxopyrrolidin-1-yl)phenyl]indole-3-carbonitrile;2-fluoroethyl N-[4-(3-cyano-6-ethoxy-1-propylindol-2-yl)phenyl]carbamate;methyl N-[4-(3-cyano-6-ethoxy-1-propylindol-2-yl)phenyl]carbamate;2-methylpropyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate (PubChem CID 159202023) has the molecular formula C298H331F5N44O33 and a molecular weight of 5152.19 g/mol. Its IUPAC name is 1-[4-(1-butyl-3-cyano-6-ethoxyindol-2-yl)phenyl]-3-propylurea;1-butyl-3-[3-[3-cyano-1-ethyl-6-(3-morpholin-4-ylpropoxy)indol-2-yl]phenyl]urea;1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]-3-prop-2-enylurea;1-[4-[3-cyano-6-ethoxy-1-(2-methylpropyl)indol-2-yl]phenyl]-3-ethylurea;1-[4-[3-cyano-6-ethoxy-1-(2-methylpropyl)indol-2-yl]phenyl]-3-propylurea;ethyl N-[4-(3-cyano-6-ethoxy-1-propan-2-ylindol-2-yl)phenyl]carbamate;ethyl N-[4-(3-cyano-6-ethoxy-1-propylindol-2-yl)phenyl]carbamate;1-ethyl-6-(3-morpholin-4-ylpropoxy)-2-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]indole-3-carbonitrile;1-ethyl-6-(3-morpholin-4-ylpropoxy)-2-[3-(2-oxopyrrolidin-1-yl)phenyl]indole-3-carbonitrile;2-fluoroethyl N-[4-(3-cyano-6-ethoxy-1-propylindol-2-yl)phenyl]carbamate;methyl N-[4-(3-cyano-6-ethoxy-1-propylindol-2-yl)phenyl]carbamate;2-methylpropyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate.
| Compound Name | 1-[4-(1-butyl-3-cyano-6-ethoxyindol-2-yl)phenyl]-3-propylurea;1-butyl-3-[3-[3-cyano-1-ethyl-6-(3-morpholin-4-ylpropoxy)indol-2-yl]phenyl]urea;1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]-3-prop-2-enylurea;1-[4-[3-cyano-6-ethoxy-1-(2-methylpropyl)indol-2-yl]phenyl]-3-ethylurea;1-[4-[3-cyano-6-ethoxy-1-(2-methylpropyl)indol-2-yl]phenyl]-3-propylurea;ethyl N-[4-(3-cyano-6-ethoxy-1-propan-2-ylindol-2-yl)phenyl]carbamate;ethyl N-[4-(3-cyano-6-ethoxy-1-propylindol-2-yl)phenyl]carbamate;1-ethyl-6-(3-morpholin-4-ylpropoxy)-2-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]indole-3-carbonitrile;1-ethyl-6-(3-morpholin-4-ylpropoxy)-2-[3-(2-oxopyrrolidin-1-yl)phenyl]indole-3-carbonitrile;2-fluoroethyl N-[4-(3-cyano-6-ethoxy-1-propylindol-2-yl)phenyl]carbamate;methyl N-[4-(3-cyano-6-ethoxy-1-propylindol-2-yl)phenyl]carbamate;2-methylpropyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate |
|---|---|
| PubChem CID | 159202023 |
| Molecular Formula | C298H331F5N44O33 |
| Molecular Weight | 5152.19 g/mol |
| Exact Mass | 5148.55 |
| IUPAC Name | 1-[4-(1-butyl-3-cyano-6-ethoxyindol-2-yl)phenyl]-3-propylurea;1-butyl-3-[3-[3-cyano-1-ethyl-6-(3-morpholin-4-ylpropoxy)indol-2-yl]phenyl]urea;1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]-3-prop-2-enylurea;1-[4-[3-cyano-6-ethoxy-1-(2-methylpropyl)indol-2-yl]phenyl]-3-ethylurea;1-[4-[3-cyano-6-ethoxy-1-(2-methylpropyl)indol-2-yl]phenyl]-3-propylurea;ethyl N-[4-(3-cyano-6-ethoxy-1-propan-2-ylindol-2-yl)phenyl]carbamate;ethyl N-[4-(3-cyano-6-ethoxy-1-propylindol-2-yl)phenyl]carbamate;1-ethyl-6-(3-morpholin-4-ylpropoxy)-2-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]indole-3-carbonitrile;1-ethyl-6-(3-morpholin-4-ylpropoxy)-2-[3-(2-oxopyrrolidin-1-yl)phenyl]indole-3-carbonitrile;2-fluoroethyl N-[4-(3-cyano-6-ethoxy-1-propylindol-2-yl)phenyl]carbamate;methyl N-[4-(3-cyano-6-ethoxy-1-propylindol-2-yl)phenyl]carbamate;2-methylpropyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate |
| SMILES | C=CCNC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC2CC2)cc1.CC(C)COC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC2CC2)cc1.CCCCNC(=O)Nc1cccc(-c2c(C#N)c3ccc(OCCCN4CCOCC4)cc3n2CC)c1.CCCCn1c(-c2ccc(NC(=O)NCCC)cc2)c(C#N)c2ccc(OCC)cc21.CCCNC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCC)cc3n2CC(C)C)cc1.CCCn1c(-c2ccc(NC(=O)OC)cc2)c(C#N)c2ccc(OCC)cc21.CCCn1c(-c2ccc(NC(=O)OCC)cc2)c(C#N)c2ccc(OCC)cc21.CCCn1c(-c2ccc(NC(=O)OCCF)cc2)c(C#N)c2ccc(OCC)cc21.CCNC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCC)cc3n2CC(C)C)cc1.CCOC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCC)cc3n2C(C)C)cc1.CCn1c(-c2cccc(N3CCCC3=O)c2)c(C#N)c2ccc(OCCCN3CCOCC3)cc21.CCn1c(-c2cccc(N3CCOC3=O)c2)c(C#N)c2ccc(OCCCN3CCOCC3)cc21 |
| InChI | InChI=1S/C29H37N5O3.C28H32N4O3.C27H30N4O4.C25H25F2N3O3.2C25H30N4O2.C24H22F2N4O2.C24H28N4O2.C23H24FN3O3.2C23H25N3O3.C22H23N3O3/c1-3-5-12-31-29(35)32-23-9-6-8-22(19-23)28-26(21-30)25-11-10-24(20-27(25)34(28)4-2)37-16-7-13-33-14-17-36-18-15-33;1-2-31-26-19-23(35-15-5-11-30-13-16-34-17-14-30)9-10-24(26)25(20-29)28(31)21-6-3-7-22(18-21)32-12-4-8-27(32)33;1-2-30-25-18-22(34-13-4-9-29-10-14-33-15-11-29)7-8-23(25)24(19-28)26(30)20-5-3-6-21(17-20)31-12-16-35-27(31)32;1-15(2)14-32-25(31)29-18-7-5-17(6-8-18)23-21(12-28)20-10-9-19(33-24(26)27)11-22(20)30(23)13-16-3-4-16;1-5-13-27-25(30)28-19-9-7-18(8-10-19)24-22(15-26)21-12-11-20(31-6-2)14-23(21)29(24)16-17(3)4;1-4-7-15-29-23-16-20(31-6-3)12-13-21(23)22(17-26)24(29)18-8-10-19(11-9-18)28-25(30)27-14-5-2;1-2-11-28-24(31)29-17-7-5-16(6-8-17)22-20(13-27)19-10-9-18(32-23(25)26)12-21(19)30(22)14-15-3-4-15;1-5-26-24(29)27-18-9-7-17(8-10-18)23-21(14-25)20-12-11-19(30-6-2)13-22(20)28(23)15-16(3)4;1-3-12-27-21-14-18(29-4-2)9-10-19(21)20(15-25)22(27)16-5-7-17(8-6-16)26-23(28)30-13-11-24;1-5-28-18-11-12-19-20(14-24)22(26(15(3)4)21(19)13-18)16-7-9-17(10-8-16)25-23(27)29-6-2;1-4-13-26-21-14-18(28-5-2)11-12-19(21)20(15-24)22(26)16-7-9-17(10-8-16)25-23(27)29-6-3;1-4-12-25-20-13-17(28-5-2)10-11-18(20)19(14-23)21(25)15-6-8-16(9-7-15)24-22(26)27-3/h6,8-11,19-20H,3-5,7,12-18H2,1-2H3,(H2,31,32,35);3,6-7,9-10,18-19H,2,4-5,8,11-17H2,1H3;3,5-8,17-18H,2,4,9-16H2,1H3;5-11,15-16,24H,3-4,13-14H2,1-2H3,(H,29,31);7-12,14,17H,5-6,13,16H2,1-4H3,(H2,27,28,30);8-13,16H,4-7,14-15H2,1-3H3,(H2,27,28,30);2,5-10,12,15,23H,1,3-4,11,14H2,(H2,28,29,31);7-13,16H,5-6,15H2,1-4H3,(H2,26,27,29);5-10,14H,3-4,11-13H2,1-2H3,(H,26,28);7-13,15H,5-6H2,1-4H3,(H,25,27);7-12,14H,4-6,13H2,1-3H3,(H,25,27);6-11,13H,4-5,12H2,1-3H3,(H,24,26) |
| InChIKey | KPKIIXPWPRCKQT-UHFFFAOYSA-N |
| XLogP | 64.81 |
| TPSA | 939.96 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 60 |
| Rotatable Bonds | 94 |
| Heavy Atoms | 380 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 5152.19 |
| LogP ≤ 5 | 64.81 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 60 |