3-(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea;3-(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea

C40H42F14N8O2 — CID 161316433

About 3-(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea;3-(7-methyl-6,6a,8,9,10,10a-hexahydro-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,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea;3-(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea (PubChem CID 161316433) has the molecular formula C40H42F14N8O2 and a molecular weight of 932.80 g/mol. Its IUPAC name is 3-(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea;3-(7-methyl-6,6a,8,9,10,10a-hexahydro-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,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea;3-(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea
• PubChem CID: 161316433
• Molecular Formula: C40H42F14N8O2
• Molecular Weight: 932.80 g/mol
• Exact Mass: 932.32
• IUPAC Name: 3-(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea;3-(7-methyl-6,6a,8,9,10,10a-hexahydro-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)CC2c3cccc4[nH]cc(c34)CC21.CN1CC(NC(=O)N(CC(F)(F)F)CC(F)(F)F)CC2c3cccc4[nH]cc(c34)CC21
• InChI: InChI=1S/C20H20F8N4O.C20H22F6N4O/c1-31-8-11(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/h2-4,7,11,13,15,29H,5-6,8-9H2,1H3,(H,30,33);2-4,7,12,14,16,27H,5-6,8-10H2,1H3,(H,28,31)
• InChIKey: VJOFMIKKVGXTKB-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 102.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.80
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea;3-(7-methyl-6,6a,8,9,10,10a-hexahydro-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,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea;3-(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea (CID 161316433) is 3-(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea;3-(7-methyl-6,6a,8,9,10,10a-hexahydro-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,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea;3-(7-methyl-6,6a,8,9,10,10a-hexahydro-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,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea;3-(7-methyl-6,6a,8,9,10,10a-hexahydro-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)CC2c3cccc4[nH]cc(c34)CC21.CN1CC(NC(=O)N(CC(F)(F)F)CC(F)(F)F)CC2c3cccc4[nH]cc(c34)CC21.

What is the InChIKey of 3-(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea;3-(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea?

The InChIKey is VJOFMIKKVGXTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F8N4O.C20H22F6N4O/c1-31-8-11(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/h2-4,7,11,13,15,29H,5-6,8-9H2,1H3,(H,30,33);2-4,7,12,14,16,27H,5-6,8-10H2,1H3,(H,28,31).

What are the key properties of 3-(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea;3-(7-methyl-6,6a,8,9,10,10a-hexahydro-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,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea;3-(7-methyl-6,6a,8,9,10,10a-hexahydro-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 932.80 g/mol, XLogP of 8.63, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea;3-(7-methyl-6,6a,8,9,10,10a-hexahydro-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 161316433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).