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;1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]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
C65H80F12N12O3 — CID 159419837
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-(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;1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]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
SMILESCCN(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.CCN(CC)C(=O)NC1CC2c3cccc4[nH]c(C(F)(F)F)c(c34)CC2N(C)C1
InChIInChI=1S/C23H29F3N4O.C21H24F6N4O.C21H27F3N4O/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;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/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);6-8,12,14,17,26H,4-5,9-11H2,1-3H3,(H,25,29)
InChIKeyLPPWMWZHCMCKPN-UHFFFAOYSA-N
MW1305.41 g/mol
LogP12.79
Rot. Bonds10
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;1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]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;1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]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 159419837) has the molecular formula C65H80F12N12O3 and a molecular weight of 1305.41 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;1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]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;1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]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 | 159419837 |
| Molecular Formula | C65H80F12N12O3 |
| Molecular Weight | 1305.41 g/mol |
| Exact Mass | 1304.63 |
| 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;1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]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.CCN(CC)C(=O)NC1CC2c3cccc4[nH]c(C(F)(F)F)c(c34)CC2N(C)C1 |
| InChI | InChI=1S/C23H29F3N4O.C21H24F6N4O.C21H27F3N4O/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;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/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);6-8,12,14,17,26H,4-5,9-11H2,1-3H3,(H,25,29) |
| InChIKey | LPPWMWZHCMCKPN-UHFFFAOYSA-N |
| XLogP | 12.79 |
| TPSA | 154.11 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 92 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1305.41 |
| LogP ≤ 5 | 12.79 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 6 |
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;1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]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;1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]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 159419837) 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;1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]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;1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]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;1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]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.CCN(CC)C(=O)NC1CC2c3cccc4[nH]c(C(F)(F)F)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;1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]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 LPPWMWZHCMCKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O.C21H24F6N4O.C21H27F3N4O/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;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/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);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-ethyl-1-(2,2,2-trifluoroethyl)urea;1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]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;1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]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 1305.41 g/mol, XLogP of 12.79, 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-ethyl-1-(2,2,2-trifluoroethyl)urea;1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]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 159419837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159419837 — identifiers, structure, computed properties (public domain)
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