3-(5-cyclopropyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-diethylurea;bis(1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea)

C65H86F6N12O3 — CID 160501605

IUPAC3-(5-cyclopropyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-diethylurea;bis(1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea)
SMILESCCN(CC)C(=O)NC1CC2c3cccc4[nH]c(C(F)(F)F)c(c34)CC2N(C)C1.CCN(CC)C(=O)NC1CC2c3cccc4[nH]c(C(F)(F)F)c(c34)CC2N(C)C1.CCN(CC)C(=O)NC1CC2c3cccc4[nH]c(C5CC5)c(c34)CC2N(C)C1
InChIInChI=1S/C23H32N4O.2C21H27F3N4O/c1-4-27(5-2)23(28)24-15-11-17-16-7-6-8-19-21(16)18(12-20(17)26(3)13-15)22(25-19)14-9-10-14;2*1-4-28(5-2)20(29)25-12-9-14-13-7-6-8-16-18(13)15(10-17(14)27(3)11-12)19(26-16)21(22,23)24/h6-8,14-15,17,20,25H,4-5,9-13H2,1-3H3,(H,24,28);2*6-8,12,14,17,26H,4-5,9-11H2,1-3H3,(H,25,29)
InChIKeyQRVXCBWZBVEXOC-UHFFFAOYSA-N
MW1197.47 g/mol
LogP11.71
Rot. Bonds10

About 3-(5-cyclopropyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-diethylurea;bis(1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea)

3-(5-cyclopropyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-diethylurea;bis(1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea) (PubChem CID 160501605) has the molecular formula C65H86F6N12O3 and a molecular weight of 1197.47 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)-1,1-diethylurea;bis(1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea).

Molecular Properties

Compound Name3-(5-cyclopropyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-diethylurea;bis(1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea)
PubChem CID160501605
Molecular FormulaC65H86F6N12O3
Molecular Weight1197.47 g/mol
Exact Mass1196.69
IUPAC Name3-(5-cyclopropyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-diethylurea;bis(1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea)
SMILESCCN(CC)C(=O)NC1CC2c3cccc4[nH]c(C(F)(F)F)c(c34)CC2N(C)C1.CCN(CC)C(=O)NC1CC2c3cccc4[nH]c(C(F)(F)F)c(c34)CC2N(C)C1.CCN(CC)C(=O)NC1CC2c3cccc4[nH]c(C5CC5)c(c34)CC2N(C)C1
InChIInChI=1S/C23H32N4O.2C21H27F3N4O/c1-4-27(5-2)23(28)24-15-11-17-16-7-6-8-19-21(16)18(12-20(17)26(3)13-15)22(25-19)14-9-10-14;2*1-4-28(5-2)20(29)25-12-9-14-13-7-6-8-16-18(13)15(10-17(14)27(3)11-12)19(26-16)21(22,23)24/h6-8,14-15,17,20,25H,4-5,9-13H2,1-3H3,(H,24,28);2*6-8,12,14,17,26H,4-5,9-11H2,1-3H3,(H,25,29)
InChIKeyQRVXCBWZBVEXOC-UHFFFAOYSA-N
XLogP11.71
TPSA154.11 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001197.47
LogP ≤ 511.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 3-(5-cyclopropyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-diethylurea;bis(1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea) with MolForge

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Related Compounds

1-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea
CID 58720003
N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-4-propylpiperazine-1-carboxamide
CID 58720005
3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea
CID 71626282
3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(1,1,2,2,2-pentafluoroethyl)urea
CID 71626283
3-[7-methyl-5-(trifluoromethyl)-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 89659502
1-(difluoromethyl)-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea
CID 89663501
3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea
CID 138504404
3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 138504411
3-[(6aR,9S,10aR)-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
CID 138504417
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
CID 138518444
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 138518725
1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea
CID 138518732

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)-1,1-diethylurea;bis(1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]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)-1,1-diethylurea;bis(1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea) (CID 160501605) is 3-(5-cyclopropyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-diethylurea;bis(1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]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)-1,1-diethylurea;bis(1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]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)-1,1-diethylurea;bis(1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea) is CCN(CC)C(=O)NC1CC2c3cccc4[nH]c(C(F)(F)F)c(c34)CC2N(C)C1.CCN(CC)C(=O)NC1CC2c3cccc4[nH]c(C(F)(F)F)c(c34)CC2N(C)C1.CCN(CC)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)-1,1-diethylurea;bis(1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea)?
The InChIKey is QRVXCBWZBVEXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O.2C21H27F3N4O/c1-4-27(5-2)23(28)24-15-11-17-16-7-6-8-19-21(16)18(12-20(17)26(3)13-15)22(25-19)14-9-10-14;2*1-4-28(5-2)20(29)25-12-9-14-13-7-6-8-16-18(13)15(10-17(14)27(3)11-12)19(26-16)21(22,23)24/h6-8,14-15,17,20,25H,4-5,9-13H2,1-3H3,(H,24,28);2*6-8,12,14,17,26H,4-5,9-11H2,1-3H3,(H,25,29).
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)-1,1-diethylurea;bis(1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea)?
3-(5-cyclopropyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-diethylurea;bis(1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea) has a molecular weight of 1197.47 g/mol, XLogP of 11.71, 10 rotatable bonds, 6 hydrogen bond donors, and 6 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)-1,1-diethylurea;bis(1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea) is sourced from PubChem (CID 160501605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).