8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-(2,2,2-trifluoroethoxy)-6H-indolo[2,3-b]quinoline

C30H23F4N3O5S — CID 170296922

IUPAC8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-(2,2,2-trifluoroethoxy)-6H-indolo[2,3-b]quinoline
SMILESN#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OCC(F)(F)F)c(-c3cccc(OS(=O)(=O)F)c3)cc2n1C1CCCCC1
InChIInChI=1S/C30H23F4N3O5S/c31-30(32,33)16-41-26-14-23-25(13-22(26)18-5-4-8-20(12-18)42-43(34,39)40)37(19-6-2-1-3-7-19)29-27(28(23)38)21-10-9-17(15-35)11-24(21)36-29/h4-5,8-14,19,36H,1-3,6-7,16H2
InChIKeyWWXRPNCZQDWTQA-UHFFFAOYSA-N
MW613.59 g/mol
LogP7.21
Rot. Bonds6

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

8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-(2,2,2-trifluoroethoxy)-6H-indolo[2,3-b]quinoline (PubChem CID 170296922) has the molecular formula C30H23F4N3O5S and a molecular weight of 613.59 g/mol. Its IUPAC name is 8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-(2,2,2-trifluoroethoxy)-6H-indolo[2,3-b]quinoline.

Molecular Properties

Compound Name8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-(2,2,2-trifluoroethoxy)-6H-indolo[2,3-b]quinoline
PubChem CID170296922
Molecular FormulaC30H23F4N3O5S
Molecular Weight613.59 g/mol
Exact Mass613.13
IUPAC Name8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-(2,2,2-trifluoroethoxy)-6H-indolo[2,3-b]quinoline
SMILESN#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OCC(F)(F)F)c(-c3cccc(OS(=O)(=O)F)c3)cc2n1C1CCCCC1
InChIInChI=1S/C30H23F4N3O5S/c31-30(32,33)16-41-26-14-23-25(13-22(26)18-5-4-8-20(12-18)42-43(34,39)40)37(19-6-2-1-3-7-19)29-27(28(23)38)21-10-9-17(15-35)11-24(21)36-29/h4-5,8-14,19,36H,1-3,6-7,16H2
InChIKeyWWXRPNCZQDWTQA-UHFFFAOYSA-N
XLogP7.21
TPSA114.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.59
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-butoxy-8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
CID 170296914
8-cyano-5-cyclopropyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-2-(2,2,2-trifluoroethoxy)-6H-indolo[2,3-b]quinoline
CID 170297972
8-cyano-5-cyclohexyl-2-ethyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
CID 170296905
2-butoxy-8-cyano-5-cyclopropyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
CID 170296772
5-cyclopentyl-2-ethoxy-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
CID 170295287
2-butyl-8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
CID 170296902
8-cyano-3-(3-fluorosulfonyloxyphenyl)-2-methyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline
CID 170297107
3-[8-cyano-5-cyclobutyl-11-oxo-2-(trifluoromethoxy)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride
CID 170296220
8-cyano-2-ethoxy-3-(3-fluorosulfonyloxyphenyl)-5-methyl-11-oxo-6H-indolo[2,3-b]quinoline
CID 170296678
8-cyano-2-ethoxy-5-ethyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
CID 170296711
8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-(1-methylazetidin-3-yl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline
CID 170296998
8-cyano-5-cyclopentyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline
CID 170298059

Frequently Asked Questions

What is the IUPAC name of 8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-(2,2,2-trifluoroethoxy)-6H-indolo[2,3-b]quinoline?
The IUPAC name of 8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-(2,2,2-trifluoroethoxy)-6H-indolo[2,3-b]quinoline (CID 170296922) is 8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-(2,2,2-trifluoroethoxy)-6H-indolo[2,3-b]quinoline.
What is the SMILES notation for 8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-(2,2,2-trifluoroethoxy)-6H-indolo[2,3-b]quinoline?
The canonical SMILES for 8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-(2,2,2-trifluoroethoxy)-6H-indolo[2,3-b]quinoline is N#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OCC(F)(F)F)c(-c3cccc(OS(=O)(=O)F)c3)cc2n1C1CCCCC1.
What is the InChIKey of 8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-(2,2,2-trifluoroethoxy)-6H-indolo[2,3-b]quinoline?
The InChIKey is WWXRPNCZQDWTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F4N3O5S/c31-30(32,33)16-41-26-14-23-25(13-22(26)18-5-4-8-20(12-18)42-43(34,39)40)37(19-6-2-1-3-7-19)29-27(28(23)38)21-10-9-17(15-35)11-24(21)36-29/h4-5,8-14,19,36H,1-3,6-7,16H2.
What are the key properties of 8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-(2,2,2-trifluoroethoxy)-6H-indolo[2,3-b]quinoline?
8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-(2,2,2-trifluoroethoxy)-6H-indolo[2,3-b]quinoline has a molecular weight of 613.59 g/mol, XLogP of 7.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-(2,2,2-trifluoroethoxy)-6H-indolo[2,3-b]quinoline is sourced from PubChem (CID 170296922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).