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

C40H38F14N8O2 — CID 162214244

IUPAC3-(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
SMILESCN1CC(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]cc(c34)CC21
InChIInChI=1S/C20H18F8N4O.C20H20F6N4O/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/h2-4,6-7,11,15,29H,5,8-9H2,1H3,(H,30,33);2-4,6-7,12,16,27H,5,8-10H2,1H3,(H,28,31)
InChIKeyZTGICSXZQBJCOK-UHFFFAOYSA-N
MW928.77 g/mol
LogP8.45
Rot. Bonds6

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-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 (PubChem CID 162214244) has the molecular formula C40H38F14N8O2 and a molecular weight of 928.77 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.

Molecular Properties

Compound Name3-(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
PubChem CID162214244
Molecular FormulaC40H38F14N8O2
Molecular Weight928.77 g/mol
Exact Mass928.29
IUPAC Name3-(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
SMILESCN1CC(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]cc(c34)CC21
InChIInChI=1S/C20H18F8N4O.C20H20F6N4O/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/h2-4,6-7,11,15,29H,5,8-9H2,1H3,(H,30,33);2-4,6-7,12,16,27H,5,8-10H2,1H3,(H,28,31)
InChIKeyZTGICSXZQBJCOK-UHFFFAOYSA-N
XLogP8.45
TPSA102.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.77
LogP ≤ 58.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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?
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 (CID 162214244) 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.
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?
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 is 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]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?
The InChIKey is ZTGICSXZQBJCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F8N4O.C20H20F6N4O/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/h2-4,6-7,11,15,29H,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-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 has a molecular weight of 928.77 g/mol, XLogP of 8.45, 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-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 is sourced from PubChem (CID 162214244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).