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

C21H27F3N4O — CID 138504411

IUPAC3-[(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
SMILESCCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]c(C(F)(F)F)c(c34)C[C@H]2N(C)C1
InChIInChI=1S/C21H27F3N4O/c1-4-28(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/h6-8,12,14,17,26H,4-5,9-11H2,1-3H3,(H,25,29)/t12-,14+,17+/m0/s1
InChIKeyJLEYJOWUDLRLTI-DXCKQFNASA-N
MW408.47 g/mol
LogP3.95
Rot. Bonds3

About 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

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 (PubChem CID 138504411) has the molecular formula C21H27F3N4O and a molecular weight of 408.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID138504411
Molecular FormulaC21H27F3N4O
Molecular Weight408.47 g/mol
Exact Mass408.21
IUPAC Name3-[(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
SMILESCCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]c(C(F)(F)F)c(c34)C[C@H]2N(C)C1
InChIInChI=1S/C21H27F3N4O/c1-4-28(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/h6-8,12,14,17,26H,4-5,9-11H2,1-3H3,(H,25,29)/t12-,14+,17+/m0/s1
InChIKeyJLEYJOWUDLRLTI-DXCKQFNASA-N
XLogP3.95
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]c(C(F)(F)F)c(c34)C[C@H]2N(C)C1.
What is the InChIKey of 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?
The InChIKey is JLEYJOWUDLRLTI-DXCKQFNASA-N. The full InChI is InChI=1S/C21H27F3N4O/c1-4-28(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/h6-8,12,14,17,26H,4-5,9-11H2,1-3H3,(H,25,29)/t12-,14+,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 408.47 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138504411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).