3-[(6aR,9S,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-5-cyclopropyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea
C85H107BrF12N16O4 — CID 158032654
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[(6aR,9S,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-5-cyclopropyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea
SMILESCCN(CC(F)(F)F)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]c(C(F)(F)F)c(c34)C[C@H]2N(C)C1.CCN(CC(F)(F)F)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]c(C5CC5)c(c34)C[C@H]2N(C)C1.CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]2N(C)C1.CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]c(C(F)(F)F)c(c34)C[C@H]2N(C)C1
InChIInChI=1S/C23H29F3N4O.C21H24F6N4O.C21H27F3N4O.C20H27BrN4O/c1-3-30(12-23(24,25)26)22(31)27-14-9-16-15-5-4-6-18-20(15)17(10-19(16)29(2)11-14)21(28-18)13-7-8-13;1-3-31(10-20(22,23)24)19(32)28-11-7-13-12-5-4-6-15-17(12)14(8-16(13)30(2)9-11)18(29-15)21(25,26)27;1-4-28(5-2)20(29)25-12-9-14-13-7-6-8-16-18(13)15(10-17(14)27(3)11-12)19(26-16)21(22,23)24;1-4-25(5-2)20(26)22-12-9-14-13-7-6-8-16-18(13)15(19(21)23-16)10-17(14)24(3)11-12/h4-6,13-14,16,19,28H,3,7-12H2,1-2H3,(H,27,31);4-6,11,13,16,29H,3,7-10H2,1-2H3,(H,28,32);6-8,12,14,17,26H,4-5,9-11H2,1-3H3,(H,25,29);6-8,12,14,17,23H,4-5,9-11H2,1-3H3,(H,22,26)/t14-,16+,19+;11-,13+,16+;2*12-,14+,17+/m0000/s1
InChIKeyFHJCPSQWEXSCPA-OCVNJEKZSA-N
MW1724.78 g/mol
LogP16.49
Rot. Bonds13
About 3-[(6aR,9S,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-5-cyclopropyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea
3-[(6aR,9S,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-5-cyclopropyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea (PubChem CID 158032654) has the molecular formula C85H107BrF12N16O4 and a molecular weight of 1724.78 g/mol. Its IUPAC name is 3-[(6aR,9S,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-5-cyclopropyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea.
Molecular Properties
| Compound Name | 3-[(6aR,9S,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-5-cyclopropyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea |
|---|---|
| PubChem CID | 158032654 |
| Molecular Formula | C85H107BrF12N16O4 |
| Molecular Weight | 1724.78 g/mol |
| Exact Mass | 1722.77 |
| IUPAC Name | 3-[(6aR,9S,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-5-cyclopropyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea |
| SMILES | CCN(CC(F)(F)F)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]c(C(F)(F)F)c(c34)C[C@H]2N(C)C1.CCN(CC(F)(F)F)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]c(C5CC5)c(c34)C[C@H]2N(C)C1.CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]2N(C)C1.CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]c(C(F)(F)F)c(c34)C[C@H]2N(C)C1 |
| InChI | InChI=1S/C23H29F3N4O.C21H24F6N4O.C21H27F3N4O.C20H27BrN4O/c1-3-30(12-23(24,25)26)22(31)27-14-9-16-15-5-4-6-18-20(15)17(10-19(16)29(2)11-14)21(28-18)13-7-8-13;1-3-31(10-20(22,23)24)19(32)28-11-7-13-12-5-4-6-15-17(12)14(8-16(13)30(2)9-11)18(29-15)21(25,26)27;1-4-28(5-2)20(29)25-12-9-14-13-7-6-8-16-18(13)15(10-17(14)27(3)11-12)19(26-16)21(22,23)24;1-4-25(5-2)20(26)22-12-9-14-13-7-6-8-16-18(13)15(19(21)23-16)10-17(14)24(3)11-12/h4-6,13-14,16,19,28H,3,7-12H2,1-2H3,(H,27,31);4-6,11,13,16,29H,3,7-10H2,1-2H3,(H,28,32);6-8,12,14,17,26H,4-5,9-11H2,1-3H3,(H,25,29);6-8,12,14,17,23H,4-5,9-11H2,1-3H3,(H,22,26)/t14-,16+,19+;11-,13+,16+;2*12-,14+,17+/m0000/s1 |
| InChIKey | FHJCPSQWEXSCPA-OCVNJEKZSA-N |
| XLogP | 16.49 |
| TPSA | 205.48 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 118 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1724.78 |
| LogP ≤ 5 | 16.49 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of 3-[(6aR,9S,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-5-cyclopropyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 3-[(6aR,9S,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-5-cyclopropyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea (CID 158032654) is 3-[(6aR,9S,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-5-cyclopropyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 3-[(6aR,9S,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-5-cyclopropyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 3-[(6aR,9S,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-5-cyclopropyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea is CCN(CC(F)(F)F)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]c(C(F)(F)F)c(c34)C[C@H]2N(C)C1.CCN(CC(F)(F)F)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]c(C5CC5)c(c34)C[C@H]2N(C)C1.CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]2N(C)C1.CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]c(C(F)(F)F)c(c34)C[C@H]2N(C)C1.
What is the InChIKey of 3-[(6aR,9S,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-5-cyclopropyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea?
The InChIKey is FHJCPSQWEXSCPA-OCVNJEKZSA-N. The full InChI is InChI=1S/C23H29F3N4O.C21H24F6N4O.C21H27F3N4O.C20H27BrN4O/c1-3-30(12-23(24,25)26)22(31)27-14-9-16-15-5-4-6-18-20(15)17(10-19(16)29(2)11-14)21(28-18)13-7-8-13;1-3-31(10-20(22,23)24)19(32)28-11-7-13-12-5-4-6-15-17(12)14(8-16(13)30(2)9-11)18(29-15)21(25,26)27;1-4-28(5-2)20(29)25-12-9-14-13-7-6-8-16-18(13)15(10-17(14)27(3)11-12)19(26-16)21(22,23)24;1-4-25(5-2)20(26)22-12-9-14-13-7-6-8-16-18(13)15(19(21)23-16)10-17(14)24(3)11-12/h4-6,13-14,16,19,28H,3,7-12H2,1-2H3,(H,27,31);4-6,11,13,16,29H,3,7-10H2,1-2H3,(H,28,32);6-8,12,14,17,26H,4-5,9-11H2,1-3H3,(H,25,29);6-8,12,14,17,23H,4-5,9-11H2,1-3H3,(H,22,26)/t14-,16+,19+;11-,13+,16+;2*12-,14+,17+/m0000/s1.
What are the key properties of 3-[(6aR,9S,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-5-cyclopropyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea?
3-[(6aR,9S,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-5-cyclopropyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 1724.78 g/mol, XLogP of 16.49, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR,9S,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-5-cyclopropyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 158032654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158032654 — identifiers, structure, computed properties (public domain)
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