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

C₄₄H₅₃F₉N₈O₂ — CID 158428821

About 3-(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;1-ethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(2,2,2-trifluoroethyl)urea

3-(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;1-ethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(2,2,2-trifluoroethyl)urea (PubChem CID 158428821) has the molecular formula C₄₄H₅₃F₉N₈O₂ and a molecular weight of 896.94 g/mol. Its IUPAC name is 3-(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;1-ethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 3-(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;1-ethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(2,2,2-trifluoroethyl)urea
• PubChem CID: 158428821
• Molecular Formula: C₄₄H₅₃F₉N₈O₂
• Molecular Weight: 896.94 g/mol
• Exact Mass: 896.41
• IUPAC Name: 3-(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;1-ethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(2,2,2-trifluoroethyl)urea
• SMILES: CCN(CC(F)(F)F)C(=O)NC1CC2c3cccc4[nH]c(C(F)(F)F)c(c34)CC2N(C)C1.CCN(CC(F)(F)F)C(=O)NC1CC2c3cccc4[nH]c(C5CC5)c(c34)CC2N(C)C1
• InChI: InChI=1S/C23H29F3N4O.C21H24F6N4O/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/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)
• InChIKey: HBJZQNILWNNIJO-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 102.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.94
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(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;1-ethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(2,2,2-trifluoroethyl)urea?

The IUPAC name of 3-(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;1-ethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(2,2,2-trifluoroethyl)urea (CID 158428821) is 3-(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;1-ethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(2,2,2-trifluoroethyl)urea.

What is the SMILES notation for 3-(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;1-ethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(2,2,2-trifluoroethyl)urea?

The canonical SMILES for 3-(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;1-ethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(2,2,2-trifluoroethyl)urea is CCN(CC(F)(F)F)C(=O)NC1CC2c3cccc4[nH]c(C(F)(F)F)c(c34)CC2N(C)C1.CCN(CC(F)(F)F)C(=O)NC1CC2c3cccc4[nH]c(C5CC5)c(c34)CC2N(C)C1.

What is the InChIKey of 3-(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;1-ethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(2,2,2-trifluoroethyl)urea?

The InChIKey is HBJZQNILWNNIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O.C21H24F6N4O/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/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).

What are the key properties of 3-(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;1-ethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(2,2,2-trifluoroethyl)urea?

3-(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;1-ethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 896.94 g/mol, XLogP of 8.84, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(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;1-ethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 158428821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158428821 — identifiers, structure, computed properties (public domain)

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