3-(7-methyl-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

C20H18F10N4O — CID 71626346

IUPAC3-(7-methyl-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]cc(c34)CC21
InChIInChI=1S/C20H18F10N4O/c1-33-8-10(6-12-11-3-2-4-13-15(11)9(7-31-13)5-14(12)33)32-16(35)34(19(27,28)17(21,22)23)20(29,30)18(24,25)26/h2-4,7,10,12,14,31H,5-6,8H2,1H3,(H,32,35)
InChIKeyUTIGYNSXCJWASI-UHFFFAOYSA-N
MW520.37 g/mol
LogP5.20
Rot. Bonds3

About 3-(7-methyl-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-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 71626346) has the molecular formula C20H18F10N4O and a molecular weight of 520.37 g/mol. Its IUPAC name is 3-(7-methyl-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-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 CID71626346
Molecular FormulaC20H18F10N4O
Molecular Weight520.37 g/mol
Exact Mass520.13
IUPAC Name3-(7-methyl-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]cc(c34)CC21
InChIInChI=1S/C20H18F10N4O/c1-33-8-10(6-12-11-3-2-4-13-15(11)9(7-31-13)5-14(12)33)32-16(35)34(19(27,28)17(21,22)23)20(29,30)18(24,25)26/h2-4,7,10,12,14,31H,5-6,8H2,1H3,(H,32,35)
InChIKeyUTIGYNSXCJWASI-UHFFFAOYSA-N
XLogP5.20
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.37
LogP ≤ 55.20
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-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-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 71626346) is 3-(7-methyl-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-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-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]cc(c34)CC21.
What is the InChIKey of 3-(7-methyl-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 UTIGYNSXCJWASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F10N4O/c1-33-8-10(6-12-11-3-2-4-13-15(11)9(7-31-13)5-14(12)33)32-16(35)34(19(27,28)17(21,22)23)20(29,30)18(24,25)26/h2-4,7,10,12,14,31H,5-6,8H2,1H3,(H,32,35).
What are the key properties of 3-(7-methyl-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-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 520.37 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyl-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 71626346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).