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

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).