3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea;3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea

C82H74F34N16O4 — CID 158600281

About 3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea;3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea

3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea;3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea (PubChem CID 158600281) has the molecular formula C82H74F34N16O4 and a molecular weight of 1993.53 g/mol. Its IUPAC name is 3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea;3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea;3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea
• PubChem CID: 158600281
• Molecular Formula: C82H74F34N16O4
• Molecular Weight: 1993.53 g/mol
• Exact Mass: 1992.55
• IUPAC Name: 3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea;3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea
• SMILES: CN1CC(NC(=O)N(CC(F)(F)F)C(F)(F)C(F)(F)F)C=C2c3cccc4[nH]c(C(F)(F)F)c(c34)CC21.CN1CC(NC(=O)N(CC(F)(F)F)C(F)(F)C(F)(F)F)C=C2c3cccc4[nH]cc(c34)CC21.CN1CC(NC(=O)N(CC(F)(F)F)CC(F)(F)F)C=C2c3cccc4[nH]c(C(F)(F)F)c(c34)CC21.CN1CC(NC(=O)N(CC(F)(F)F)CC(F)(F)F)C=C2c3cccc4[nH]cc(c34)CC21
• InChI: InChI=1S/C21H17F11N4O.C21H19F9N4O.C20H18F8N4O.C20H20F6N4O/c1-35-7-9(33-17(37)36(8-18(22,23)24)21(31,32)20(28,29)30)5-11-10-3-2-4-13-15(10)12(6-14(11)35)16(34-13)19(25,26)27;1-33-7-10(31-18(35)34(8-19(22,23)24)9-20(25,26)27)5-12-11-3-2-4-14-16(11)13(6-15(12)33)17(32-14)21(28,29)30;1-31-8-11(30-17(33)32(9-18(21,22)23)20(27,28)19(24,25)26)6-13-12-3-2-4-14-16(12)10(7-29-14)5-15(13)31;1-29-8-12(28-18(31)30(9-19(21,22)23)10-20(24,25)26)6-14-13-3-2-4-15-17(13)11(7-27-15)5-16(14)29/h2-5,9,14,34H,6-8H2,1H3,(H,33,37);2-5,10,15,32H,6-9H2,1H3,(H,31,35);2-4,6-7,11,15,29H,5,8-9H2,1H3,(H,30,33);2-4,6-7,12,16,27H,5,8-10H2,1H3,(H,28,31)
• InChIKey: HVNXNAFFDWAHRR-UHFFFAOYSA-N
• XLogP: 18.93
• TPSA: 205.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1993.53
LogP ≤ 5	18.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea;3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea?

The IUPAC name of 3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea;3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea (CID 158600281) is 3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea;3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea.

What is the SMILES notation for 3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea;3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea?

The canonical SMILES for 3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea;3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea is CN1CC(NC(=O)N(CC(F)(F)F)C(F)(F)C(F)(F)F)C=C2c3cccc4[nH]c(C(F)(F)F)c(c34)CC21.CN1CC(NC(=O)N(CC(F)(F)F)C(F)(F)C(F)(F)F)C=C2c3cccc4[nH]cc(c34)CC21.CN1CC(NC(=O)N(CC(F)(F)F)CC(F)(F)F)C=C2c3cccc4[nH]c(C(F)(F)F)c(c34)CC21.CN1CC(NC(=O)N(CC(F)(F)F)CC(F)(F)F)C=C2c3cccc4[nH]cc(c34)CC21.

What is the InChIKey of 3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea;3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea?

The InChIKey is HVNXNAFFDWAHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F11N4O.C21H19F9N4O.C20H18F8N4O.C20H20F6N4O/c1-35-7-9(33-17(37)36(8-18(22,23)24)21(31,32)20(28,29)30)5-11-10-3-2-4-13-15(10)12(6-14(11)35)16(34-13)19(25,26)27;1-33-7-10(31-18(35)34(8-19(22,23)24)9-20(25,26)27)5-12-11-3-2-4-14-16(11)13(6-15(12)33)17(32-14)21(28,29)30;1-31-8-11(30-17(33)32(9-18(21,22)23)20(27,28)19(24,25)26)6-13-12-3-2-4-14-16(12)10(7-29-14)5-15(13)31;1-29-8-12(28-18(31)30(9-19(21,22)23)10-20(24,25)26)6-14-13-3-2-4-15-17(13)11(7-27-15)5-16(14)29/h2-5,9,14,34H,6-8H2,1H3,(H,33,37);2-5,10,15,32H,6-9H2,1H3,(H,31,35);2-4,6-7,11,15,29H,5,8-9H2,1H3,(H,30,33);2-4,6-7,12,16,27H,5,8-10H2,1H3,(H,28,31).

What are the key properties of 3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea;3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea?

3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea;3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 1993.53 g/mol, XLogP of 18.93, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea;3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 158600281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).