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

C32H30FN3O4S — CID 170296902

IUPAC2-butyl-8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
SMILESCCCCc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CCCCC3)c2cc1-c1cccc(OS(=O)(=O)F)c1
InChIInChI=1S/C32H30FN3O4S/c1-2-3-8-22-17-27-29(18-26(22)21-9-7-12-24(16-21)40-41(33,38)39)36(23-10-5-4-6-11-23)32-30(31(27)37)25-14-13-20(19-34)15-28(25)35-32/h7,9,12-18,23,35H,2-6,8,10-11H2,1H3
InChIKeyXYEFQRCLADVJGU-UHFFFAOYSA-N
MW571.67 g/mol
LogP7.62
Rot. Bonds7

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

2-butyl-8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline (PubChem CID 170296902) has the molecular formula C32H30FN3O4S and a molecular weight of 571.67 g/mol. Its IUPAC name is 2-butyl-8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline.

Molecular Properties

Compound Name2-butyl-8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
PubChem CID170296902
Molecular FormulaC32H30FN3O4S
Molecular Weight571.67 g/mol
Exact Mass571.19
IUPAC Name2-butyl-8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
SMILESCCCCc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CCCCC3)c2cc1-c1cccc(OS(=O)(=O)F)c1
InChIInChI=1S/C32H30FN3O4S/c1-2-3-8-22-17-27-29(18-26(22)21-9-7-12-24(16-21)40-41(33,38)39)36(23-10-5-4-6-11-23)32-30(31(27)37)25-14-13-20(19-34)15-28(25)35-32/h7,9,12-18,23,35H,2-6,8,10-11H2,1H3
InChIKeyXYEFQRCLADVJGU-UHFFFAOYSA-N
XLogP7.62
TPSA104.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.67
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

8-cyano-5-cyclohexyl-2-ethyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
CID 170296905
2-butoxy-8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
CID 170296914
2-butyl-8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-methyl-11-oxo-6H-indolo[2,3-b]quinoline
CID 170296652
2-butoxy-8-cyano-5-cyclopropyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
CID 170296772
8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-(2,2,2-trifluoroethoxy)-6H-indolo[2,3-b]quinoline
CID 170296922
8-cyano-5-cyclopentyl-2-ethyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-6H-indolo[2,3-b]quinoline
CID 170298042
3-(2-butyl-5-cyclobutyl-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride
CID 170295088
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-3-(3-fluorosulfonyloxyphenyl)-2-methyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinoline
CID 170297107
5-cyclopentyl-2-ethoxy-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
CID 170295287
5-(azetidin-3-yl)-2-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
CID 170295305
3-(8-cyano-2-ethyl-11-oxo-5-piperidin-4-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride
CID 170296483

Frequently Asked Questions

What is the IUPAC name of 2-butyl-8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline?
The IUPAC name of 2-butyl-8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline (CID 170296902) is 2-butyl-8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline.
What is the SMILES notation for 2-butyl-8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline?
The canonical SMILES for 2-butyl-8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline is CCCCc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CCCCC3)c2cc1-c1cccc(OS(=O)(=O)F)c1.
What is the InChIKey of 2-butyl-8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline?
The InChIKey is XYEFQRCLADVJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O4S/c1-2-3-8-22-17-27-29(18-26(22)21-9-7-12-24(16-21)40-41(33,38)39)36(23-10-5-4-6-11-23)32-30(31(27)37)25-14-13-20(19-34)15-28(25)35-32/h7,9,12-18,23,35H,2-6,8,10-11H2,1H3.
What are the key properties of 2-butyl-8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline?
2-butyl-8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline has a molecular weight of 571.67 g/mol, XLogP of 7.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline is sourced from PubChem (CID 170296902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).