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

C42H36F20N8O2 — CID 161023690

IUPAC3-[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
SMILESCN1CC(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)CC(F)(F)F)C=C2c3cccc4[nH]c(C(F)(F)F)c(c34)CC21
InChIInChI=1S/C21H17F11N4O.C21H19F9N4O/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/h2-5,9,14,34H,6-8H2,1H3,(H,33,37);2-5,10,15,32H,6-9H2,1H3,(H,31,35)
InChIKeyTYSAPNZNXLBQKQ-UHFFFAOYSA-N
MW1064.76 g/mol
LogP10.48
Rot. Bonds6

About 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-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 161023690) has the molecular formula C42H36F20N8O2 and a molecular weight of 1064.76 g/mol. Its IUPAC name is 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 Name3-[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 CID161023690
Molecular FormulaC42H36F20N8O2
Molecular Weight1064.76 g/mol
Exact Mass1064.26
IUPAC Name3-[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
SMILESCN1CC(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)CC(F)(F)F)C=C2c3cccc4[nH]c(C(F)(F)F)c(c34)CC21
InChIInChI=1S/C21H17F11N4O.C21H19F9N4O/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/h2-5,9,14,34H,6-8H2,1H3,(H,33,37);2-5,10,15,32H,6-9H2,1H3,(H,31,35)
InChIKeyTYSAPNZNXLBQKQ-UHFFFAOYSA-N
XLogP10.48
TPSA102.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001064.76
LogP ≤ 510.48
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-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 with MolForge

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Related Compounds

Lisuride
CID 28864
3-[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-yl]-1,1-diethylurea
CID 11957615
4-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-N-naphthalen-1-yl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 44342508
(-)-(5S,8R)-Lisuride
CID 6321253
lisuride, R
CID 6604356
N-(3,4-Dimethylphenyl)-1-(4-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-B]indole-2-carboxamide
CID 16034013
S-(-)-Lisuride
CID 3938
(6aR,9R)-N-[3-[(dimethylamino)methyl]phenyl]-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide
CID 56670452
(6aR,9R)-N-[2-[(dimethylamino)methyl]phenyl]-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide
CID 56667008
1,1-diethyl-3-[(9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea
CID 12917881
1-(1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl)-3-((2-methyl-1H-indol-5-yl)methyl)urea
CID 18564196
3-(9,10-Didehydro-6-methyl-8-ergolinyl)-1,1-diethylurea
CID 114702

Frequently Asked Questions

What is the IUPAC name of 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-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 161023690) is 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-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-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)CC(F)(F)F)C=C2c3cccc4[nH]c(C(F)(F)F)c(c34)CC21.
What is the InChIKey of 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 TYSAPNZNXLBQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F11N4O.C21H19F9N4O/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/h2-5,9,14,34H,6-8H2,1H3,(H,33,37);2-5,10,15,32H,6-9H2,1H3,(H,31,35).
What are the key properties of 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-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 1064.76 g/mol, XLogP of 10.48, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 161023690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).