5-(azetidin-3-yl)-2-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline

C28H22FN3O4S — CID 170295305

IUPAC5-(azetidin-3-yl)-2-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
SMILESC#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(CC)c(-c3cccc(OS(=O)(=O)F)c3)cc2n1C1CNC1
InChIInChI=1S/C28H22FN3O4S/c1-3-16-8-9-21-24(10-16)31-28-26(21)27(33)23-12-17(4-2)22(13-25(23)32(28)19-14-30-15-19)18-6-5-7-20(11-18)36-37(29,34)35/h1,5-13,19,30-31H,4,14-15H2,2H3
InChIKeyVSMOEZWJLFNGBR-UHFFFAOYSA-N
MW515.57 g/mol
LogP4.58
Rot. Bonds5

About 5-(azetidin-3-yl)-2-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline

5-(azetidin-3-yl)-2-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline (PubChem CID 170295305) has the molecular formula C28H22FN3O4S and a molecular weight of 515.57 g/mol. Its IUPAC name is 5-(azetidin-3-yl)-2-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline.

Molecular Properties

Compound Name5-(azetidin-3-yl)-2-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
PubChem CID170295305
Molecular FormulaC28H22FN3O4S
Molecular Weight515.57 g/mol
Exact Mass515.13
IUPAC Name5-(azetidin-3-yl)-2-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
SMILESC#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(CC)c(-c3cccc(OS(=O)(=O)F)c3)cc2n1C1CNC1
InChIInChI=1S/C28H22FN3O4S/c1-3-16-8-9-21-24(10-16)31-28-26(21)27(33)23-12-17(4-2)22(13-25(23)32(28)19-14-30-15-19)18-6-5-7-20(11-18)36-37(29,34)35/h1,5-13,19,30-31H,4,14-15H2,2H3
InChIKeyVSMOEZWJLFNGBR-UHFFFAOYSA-N
XLogP4.58
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,5-diethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
CID 170295229
8-cyano-5-cyclohexyl-2-ethyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
CID 170296905
5-cyclopentyl-2-ethoxy-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
CID 170295287
3-[5-(azetidin-3-yl)-8-ethynyl-2-methoxy-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride
CID 170295140
3-[2-ethyl-8-ethynyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride
CID 170295184
2-butyl-8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
CID 170296902
8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-(1-methylazetidin-3-yl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline
CID 170296998
8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-5-(oxan-4-yl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline
CID 170295363
5-(azetidin-3-yl)-8-cyano-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline
CID 170298127
5-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinoline
CID 170295231
2-butoxy-8-cyano-5-cyclopropyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
CID 170296772
3-(2-butyl-5-cyclobutyl-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride
CID 170295088

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-yl)-2-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline?
The IUPAC name of 5-(azetidin-3-yl)-2-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline (CID 170295305) is 5-(azetidin-3-yl)-2-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline.
What is the SMILES notation for 5-(azetidin-3-yl)-2-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline?
The canonical SMILES for 5-(azetidin-3-yl)-2-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline is C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(CC)c(-c3cccc(OS(=O)(=O)F)c3)cc2n1C1CNC1.
What is the InChIKey of 5-(azetidin-3-yl)-2-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline?
The InChIKey is VSMOEZWJLFNGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O4S/c1-3-16-8-9-21-24(10-16)31-28-26(21)27(33)23-12-17(4-2)22(13-25(23)32(28)19-14-30-15-19)18-6-5-7-20(11-18)36-37(29,34)35/h1,5-13,19,30-31H,4,14-15H2,2H3.
What are the key properties of 5-(azetidin-3-yl)-2-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline?
5-(azetidin-3-yl)-2-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline has a molecular weight of 515.57 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-yl)-2-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline is sourced from PubChem (CID 170295305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).