3-[(6aR,9S,10aR)-5-bromo-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)-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-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-amine;3-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;methane

C101H130BrF12N19O4 — CID 157494795

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-ethyl-1-(2,2,2-trifluoroethyl)urea;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-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-amine;3-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;methane

3-[(6aR,9S,10aR)-5-bromo-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)-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-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-amine;3-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;methane (PubChem CID 157494795) has the molecular formula C101H130BrF12N19O4 and a molecular weight of 1982.16 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-ethyl-1-(2,2,2-trifluoroethyl)urea;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-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-amine;3-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;methane.

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-ethyl-1-(2,2,2-trifluoroethyl)urea;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-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-amine;3-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;methane
• PubChem CID: 157494795
• Molecular Formula: C101H130BrF12N19O4
• Molecular Weight: 1982.16 g/mol
• Exact Mass: 1979.95
• 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-ethyl-1-(2,2,2-trifluoroethyl)urea;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-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-amine;3-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;methane
• SMILES: C.C.C.CCN(CC(F)(F)F)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CCN(CC(F)(F)F)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]c(Br)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(F)(F)F)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CN1C[C@@H](N)C=C2c3cccc4[nH]cc(c34)C[C@H]21
• InChI: InChI=1S/C23H29F3N4O.C20H24BrF3N4O.C20H25F3N4O.C20H23F3N4O.C15H17N3.3CH4/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;1-3-28(10-20(22,23)24)19(29)25-11-7-13-12-5-4-6-15-17(12)14(18(21)26-15)8-16(13)27(2)9-11;2*1-3-27(11-20(21,22)23)19(28)25-13-8-15-14-5-4-6-16-18(14)12(9-24-16)7-17(15)26(2)10-13;1-18-8-10(16)6-12-11-3-2-4-13-15(11)9(7-17-13)5-14(12)18;;;/h4-6,13-14,16,19,28H,3,7-12H2,1-2H3,(H,27,31);4-6,11,13,16,26H,3,7-10H2,1-2H3,(H,25,29);4-6,9,13,15,17,24H,3,7-8,10-11H2,1-2H3,(H,25,28);4-6,8-9,13,17,24H,3,7,10-11H2,1-2H3,(H,25,28);2-4,6-7,10,14,17H,5,8,16H2,1H3;3*1H4/t14-,16+,19+;11-,13+,16+;13-,15+,17+;13-,17+;10-,14+;;;/m00000.../s1
• InChIKey: BXRWFRSXBSYTJA-DILYFXHJSA-N
• XLogP: 19.10
• TPSA: 250.53 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1982.16
LogP ≤ 5	19.10
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

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-ethyl-1-(2,2,2-trifluoroethyl)urea;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-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-amine;3-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;methane?

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-ethyl-1-(2,2,2-trifluoroethyl)urea;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-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-amine;3-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;methane (CID 157494795) 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-ethyl-1-(2,2,2-trifluoroethyl)urea;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-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-amine;3-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;methane.

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-ethyl-1-(2,2,2-trifluoroethyl)urea;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-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-amine;3-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;methane?

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-ethyl-1-(2,2,2-trifluoroethyl)urea;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-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-amine;3-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;methane is C.C.C.CCN(CC(F)(F)F)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CCN(CC(F)(F)F)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]c(Br)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(F)(F)F)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CN1C[C@@H](N)C=C2c3cccc4[nH]cc(c34)C[C@H]21.

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-ethyl-1-(2,2,2-trifluoroethyl)urea;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-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-amine;3-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;methane?

The InChIKey is BXRWFRSXBSYTJA-DILYFXHJSA-N. The full InChI is InChI=1S/C23H29F3N4O.C20H24BrF3N4O.C20H25F3N4O.C20H23F3N4O.C15H17N3.3CH4/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;1-3-28(10-20(22,23)24)19(29)25-11-7-13-12-5-4-6-15-17(12)14(18(21)26-15)8-16(13)27(2)9-11;2*1-3-27(11-20(21,22)23)19(28)25-13-8-15-14-5-4-6-16-18(14)12(9-24-16)7-17(15)26(2)10-13;1-18-8-10(16)6-12-11-3-2-4-13-15(11)9(7-17-13)5-14(12)18;;;/h4-6,13-14,16,19,28H,3,7-12H2,1-2H3,(H,27,31);4-6,11,13,16,26H,3,7-10H2,1-2H3,(H,25,29);4-6,9,13,15,17,24H,3,7-8,10-11H2,1-2H3,(H,25,28);4-6,8-9,13,17,24H,3,7,10-11H2,1-2H3,(H,25,28);2-4,6-7,10,14,17H,5,8,16H2,1H3;3*1H4/t14-,16+,19+;11-,13+,16+;13-,15+,17+;13-,17+;10-,14+;;;/m00000.../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-ethyl-1-(2,2,2-trifluoroethyl)urea;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-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-amine;3-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;methane?

3-[(6aR,9S,10aR)-5-bromo-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)-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-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-amine;3-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;methane has a molecular weight of 1982.16 g/mol, XLogP of 19.10, 13 rotatable bonds, 10 hydrogen bond donors, and 10 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-ethyl-1-(2,2,2-trifluoroethyl)urea;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-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-amine;3-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;methane is sourced from PubChem (CID 157494795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).