8-cyano-3-(3-fluorosulfonyloxyphenyl)-11-oxo-5-propan-2-yl-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinoline

C26H17F4N3O5S — CID 170296643

IUPAC8-cyano-3-(3-fluorosulfonyloxyphenyl)-11-oxo-5-propan-2-yl-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinoline
SMILESCC(C)n1c2cc(-c3cccc(OS(=O)(=O)F)c3)c(OC(F)(F)F)cc2c(=O)c2c3ccc(C#N)cc3[nH]c21
InChIInChI=1S/C26H17F4N3O5S/c1-13(2)33-21-10-18(15-4-3-5-16(9-15)38-39(30,35)36)22(37-26(27,28)29)11-19(21)24(34)23-17-7-6-14(12-31)8-20(17)32-25(23)33/h3-11,13,32H,1-2H3
InChIKeyWSHYGNLVPDWVDZ-UHFFFAOYSA-N
MW559.50 g/mol
LogP6.25
Rot. Bonds5

About 8-cyano-3-(3-fluorosulfonyloxyphenyl)-11-oxo-5-propan-2-yl-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinoline

8-cyano-3-(3-fluorosulfonyloxyphenyl)-11-oxo-5-propan-2-yl-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinoline (PubChem CID 170296643) has the molecular formula C26H17F4N3O5S and a molecular weight of 559.50 g/mol. Its IUPAC name is 8-cyano-3-(3-fluorosulfonyloxyphenyl)-11-oxo-5-propan-2-yl-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinoline.

Molecular Properties

Compound Name8-cyano-3-(3-fluorosulfonyloxyphenyl)-11-oxo-5-propan-2-yl-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinoline
PubChem CID170296643
Molecular FormulaC26H17F4N3O5S
Molecular Weight559.50 g/mol
Exact Mass559.08
IUPAC Name8-cyano-3-(3-fluorosulfonyloxyphenyl)-11-oxo-5-propan-2-yl-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinoline
SMILESCC(C)n1c2cc(-c3cccc(OS(=O)(=O)F)c3)c(OC(F)(F)F)cc2c(=O)c2c3ccc(C#N)cc3[nH]c21
InChIInChI=1S/C26H17F4N3O5S/c1-13(2)33-21-10-18(15-4-3-5-16(9-15)38-39(30,35)36)22(37-26(27,28)29)11-19(21)24(34)23-17-7-6-14(12-31)8-20(17)32-25(23)33/h3-11,13,32H,1-2H3
InChIKeyWSHYGNLVPDWVDZ-UHFFFAOYSA-N
XLogP6.25
TPSA114.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.50
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-cyano-3-(3-fluorosulfonyloxyphenyl)-11-oxo-5-propan-2-yl-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinoline?
The IUPAC name of 8-cyano-3-(3-fluorosulfonyloxyphenyl)-11-oxo-5-propan-2-yl-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinoline (CID 170296643) is 8-cyano-3-(3-fluorosulfonyloxyphenyl)-11-oxo-5-propan-2-yl-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinoline.
What is the SMILES notation for 8-cyano-3-(3-fluorosulfonyloxyphenyl)-11-oxo-5-propan-2-yl-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinoline?
The canonical SMILES for 8-cyano-3-(3-fluorosulfonyloxyphenyl)-11-oxo-5-propan-2-yl-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinoline is CC(C)n1c2cc(-c3cccc(OS(=O)(=O)F)c3)c(OC(F)(F)F)cc2c(=O)c2c3ccc(C#N)cc3[nH]c21.
What is the InChIKey of 8-cyano-3-(3-fluorosulfonyloxyphenyl)-11-oxo-5-propan-2-yl-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinoline?
The InChIKey is WSHYGNLVPDWVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F4N3O5S/c1-13(2)33-21-10-18(15-4-3-5-16(9-15)38-39(30,35)36)22(37-26(27,28)29)11-19(21)24(34)23-17-7-6-14(12-31)8-20(17)32-25(23)33/h3-11,13,32H,1-2H3.
What are the key properties of 8-cyano-3-(3-fluorosulfonyloxyphenyl)-11-oxo-5-propan-2-yl-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinoline?
8-cyano-3-(3-fluorosulfonyloxyphenyl)-11-oxo-5-propan-2-yl-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinoline has a molecular weight of 559.50 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyano-3-(3-fluorosulfonyloxyphenyl)-11-oxo-5-propan-2-yl-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinoline is sourced from PubChem (CID 170296643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).