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

C21H17F13N4O — CID 71626283

IUPAC3-[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
SMILESCN1CC(NC(=O)N(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)CC2c3cccc4[nH]c(C(F)(F)F)c(c34)CC21
InChIInChI=1S/C21H17F13N4O/c1-37-7-8(35-16(39)38(20(31,32)18(25,26)27)21(33,34)19(28,29)30)5-10-9-3-2-4-12-14(9)11(6-13(10)37)15(36-12)17(22,23)24/h2-4,8,10,13,36H,5-7H2,1H3,(H,35,39)
InChIKeyNQEUKCKVDJKDAG-UHFFFAOYSA-N
MW588.37 g/mol
LogP6.22
Rot. Bonds3

About 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

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 (PubChem CID 71626283) has the molecular formula C21H17F13N4O and a molecular weight of 588.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID71626283
Molecular FormulaC21H17F13N4O
Molecular Weight588.37 g/mol
Exact Mass588.12
IUPAC Name3-[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
SMILESCN1CC(NC(=O)N(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)CC2c3cccc4[nH]c(C(F)(F)F)c(c34)CC21
InChIInChI=1S/C21H17F13N4O/c1-37-7-8(35-16(39)38(20(31,32)18(25,26)27)21(33,34)19(28,29)30)5-10-9-3-2-4-12-14(9)11(6-13(10)37)15(36-12)17(22,23)24/h2-4,8,10,13,36H,5-7H2,1H3,(H,35,39)
InChIKeyNQEUKCKVDJKDAG-UHFFFAOYSA-N
XLogP6.22
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.37
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CC(NC(=O)N(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)CC2c3cccc4[nH]c(C(F)(F)F)c(c34)CC21.
What is the InChIKey of 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?
The InChIKey is NQEUKCKVDJKDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F13N4O/c1-37-7-8(35-16(39)38(20(31,32)18(25,26)27)21(33,34)19(28,29)30)5-10-9-3-2-4-12-14(9)11(6-13(10)37)15(36-12)17(22,23)24/h2-4,8,10,13,36H,5-7H2,1H3,(H,35,39).
What are the key properties of 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?
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 has a molecular weight of 588.37 g/mol, XLogP of 6.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71626283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).